3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid

C19H14ClN3O4 — CID 59018051

IUPAC3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)[nH]n2)c1
InChIInChI=1S/C19H14ClN3O4/c20-14-6-4-11(5-7-14)10-21-17(24)15-9-16(22-23-18(15)25)12-2-1-3-13(8-12)19(26)27/h1-9H,10H2,(H,21,24)(H,23,25)(H,26,27)
InChIKeyLGPUSBBNCSHAPP-UHFFFAOYSA-N
MW383.79 g/mol
LogP2.72
Rot. Bonds5

About 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid

3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid (PubChem CID 59018051) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid
PubChem CID59018051
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Name3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)[nH]n2)c1
InChIInChI=1S/C19H14ClN3O4/c20-14-6-4-11(5-7-14)10-21-17(24)15-9-16(22-23-18(15)25)12-2-1-3-13(8-12)19(26)27/h1-9H,10H2,(H,21,24)(H,23,25)(H,26,27)
InChIKeyLGPUSBBNCSHAPP-UHFFFAOYSA-N
XLogP2.72
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(4-chlorophenyl)methyl]-6-oxo-1H-pyridazine-5-carboxamide
CID 69217820
N-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridin-4-yl-1H-pyridazine-5-carboxamide
CID 59018018
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445716
3-[[(6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonyl)amino]methyl]benzoic acid
CID 108745418
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
N-[(4-chlorophenyl)methyl]-4-(5-naphthalen-1-yl-1H-pyrazol-3-yl)benzamide
CID 46091788
6-chloro-N-[(4-chlorophenyl)methyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 50798226
N-[(4-chlorophenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 123757934
3-(4-chlorophenyl)-N-(3-hydroxyprop-1-en-2-yl)-6-oxo-1H-pyridazine-5-carboxamide
CID 163591069
6-oxo-3-pyridin-4-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyridazine-5-carboxamide
CID 59017983
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid?
The IUPAC name of 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid (CID 59018051) is 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid is O=C(O)c1cccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)[nH]n2)c1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid?
The InChIKey is LGPUSBBNCSHAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c20-14-6-4-11(5-7-14)10-21-17(24)15-9-16(22-23-18(15)25)12-2-1-3-13(8-12)19(26)27/h1-9H,10H2,(H,21,24)(H,23,25)(H,26,27).
What are the key properties of 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid?
3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid has a molecular weight of 383.79 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 59018051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).