tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
TL;DR: tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate (CAS 140867-96-5) is a chemical compound with molecular formula C14H18N2O2 and molecular weight 246.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate
Also Known As: tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate, tert-butyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate, NCI60_035787, 4,5-Dihydro-5-phenyl-1H-pyrazole-1-carboxylic acid tert-butyl ester
| Molecular Formula | C14H18N2O2 |
|---|---|
| Molecular Weight | 246.14 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 41.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 246.13683 |
| Heavy Atoms | 18 |
| Complexity | 327.0 |
Chemical Identifiers
| CAS Number | 140867-96-5 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1C(CC=N1)C2=CC=CC=C2 |
| InChIKey | ORLDPIQSTMUUAA-UHFFFAOYSA-N |
Product Overview
tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate (CAS 140867-96-5), with molecular formula C14H18N2O2 and molecular weight 246.14 g/mol. IUPAC: tert-butyl 3-phenyl-3,4-dihydropyrazole-2-carboxylate.
Chemical Property Profile of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
Property Insights of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate. With a topological polar surface area (TPSA) of 41.9 Ų, tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate?
The CAS number of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate is 140867-96-5.
What is the molecular formula of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate?
The molecular formula of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate is C14H18N2O2.
What is the molecular weight of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate?
The molecular weight of tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate is 246.14 g/mol.
Where can I buy tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate?
You can request a quote for tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.