4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid

C20H16ClN3O3 — CID 53213062

IUPAC4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCn3nc(-c4ccccc4Cl)cc32)cc1
InChIInChI=1S/C20H16ClN3O3/c21-16-4-2-1-3-15(16)17-11-18-23(19(25)9-10-24(18)22-17)12-13-5-7-14(8-6-13)20(26)27/h1-8,11H,9-10,12H2,(H,26,27)
InChIKeySUIDHWKEUJZGIS-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.84
Rot. Bonds4

About 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid

4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 53213062) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
PubChem CID53213062
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCn3nc(-c4ccccc4Cl)cc32)cc1
InChIInChI=1S/C20H16ClN3O3/c21-16-4-2-1-3-15(16)17-11-18-23(19(25)9-10-24(18)22-17)12-13-5-7-14(8-6-13)20(26)27/h1-8,11H,9-10,12H2,(H,26,27)
InChIKeySUIDHWKEUJZGIS-UHFFFAOYSA-N
XLogP3.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920134
2-(4-chlorophenyl)-4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 53003708
N-[(4-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920139
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid
CID 20885436
4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 20920133
N-[(3-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920142
N-(3,4-dimethoxyphenyl)-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 46279477
N-[2-(furan-2-yl)ethyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920161
N-[[(2R)-oxolan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 92745318
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-propylbenzamide
CID 53049940
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 95063423
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(1-phenylethyl)benzamide
CID 53049907

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid (CID 53213062) is 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)CCn3nc(-c4ccccc4Cl)cc32)cc1.
What is the InChIKey of 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is SUIDHWKEUJZGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-16-4-2-1-3-15(16)17-11-18-23(19(25)9-10-24(18)22-17)12-13-5-7-14(8-6-13)20(26)27/h1-8,11H,9-10,12H2,(H,26,27).
What are the key properties of 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid?
4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 381.82 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 53213062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).