ChemDiv1_006103
TL;DR: ChemDiv1_006103 (CAS 351165-55-4) is a chemical compound with molecular formula C19H16N4O5 and molecular weight 380.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
Also Known As: ChemDiv1_006103, (4E)-4-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one, 4-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one, (4E)-4-({[(2H-1,3-BENZODIOXOL-5-YL)METHYL]AMINO}METHYLIDENE)-3-METHYL-1-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-ONE, (4E)-4-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-5-methyl-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one
| Molecular Formula | C19H16N4O5 |
|---|---|
| Molecular Weight | 380.11 g/mol |
| LogP | 2.73002 |
| Topological Polar Surface Area | 111.75 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 380.11206 |
| Heavy Atoms | 28 |
| Complexity | 1128.2161 |
Chemical Identifiers
| CAS Number | 351165-55-4 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1)C2=CC=C(C=C2)[N+](=O)[O-])C=NCC3=CC4=C(C=C3)OCO4 |
Product Overview
ChemDiv1_006103 (CAS 351165-55-4), with molecular formula C19H16N4O5 and molecular weight 380.11 g/mol. IUPAC: 4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.
Chemical Property Profile of ChemDiv1_006103
Property Insights of ChemDiv1_006103
The XLogP value of 2.73002 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_006103. The TPSA of 111.75 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_006103. Following Lipinski's Rule of Five, ChemDiv1_006103 has 1 hydrogen bond donor(s) and 6 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 ChemDiv1_006103?
The CAS number of ChemDiv1_006103 is 351165-55-4.
What is the molecular formula of ChemDiv1_006103?
The molecular formula of ChemDiv1_006103 is C19H16N4O5.
What is the molecular weight of ChemDiv1_006103?
The molecular weight of ChemDiv1_006103 is 380.11 g/mol.
Where can I buy ChemDiv1_006103?
You can request a quote for ChemDiv1_006103 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_006103?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_006103 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.