4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid

C20H16ClN3O4 — CID 53370001

IUPAC4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cn1nc(-c2ccccc2Cl)ccc1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16ClN3O4/c21-16-4-2-1-3-15(16)17-9-10-19(26)24(23-17)12-18(25)22-11-13-5-7-14(8-6-13)20(27)28/h1-10H,11-12H2,(H,22,25)(H,27,28)
InChIKeyZSBAPPLEBYSBOQ-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.58
Rot. Bonds6

About 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid

4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 53370001) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid
PubChem CID53370001
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cn1nc(-c2ccccc2Cl)ccc1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H16ClN3O4/c21-16-4-2-1-3-15(16)17-9-10-19(26)24(23-17)12-18(25)22-11-13-5-7-14(8-6-13)20(27)28/h1-10H,11-12H2,(H,22,25)(H,27,28)
InChIKeyZSBAPPLEBYSBOQ-UHFFFAOYSA-N
XLogP2.58
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(1-propan-2-ylpyrrol-2-yl)methyl]acetamide
CID 71946740
N-[(4-ethylphenyl)methyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053346
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 52900581
(2R)-2-[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95395393
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55841099
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7659873
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7659841
N-benzyl-2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659751
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7666195
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 71704635
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043150
N-[(2-chlorophenyl)methyl]-2-[6-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyridazin-1-yl]acetamide
CID 53157403

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid (CID 53370001) is 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid is O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is ZSBAPPLEBYSBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-16-4-2-1-3-15(16)17-9-10-19(26)24(23-17)12-18(25)22-11-13-5-7-14(8-6-13)20(27)28/h1-10H,11-12H2,(H,22,25)(H,27,28).
What are the key properties of 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid?
4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 397.82 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 53370001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).