4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

C21H19N3O3 — CID 136773552

IUPAC4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19N3O3/c1-12-3-9-16(10-4-12)24-20-19(13(2)23-24)17(11-18(25)22-20)14-5-7-15(8-6-14)21(26)27/h3-10,17H,11H2,1-2H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyJOFHVKWAPGLGFB-QGZVFWFLSA-N
MW361.40 g/mol
LogP3.66
Rot. Bonds3

About 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 136773552) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID136773552
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19N3O3/c1-12-3-9-16(10-4-12)24-20-19(13(2)23-24)17(11-18(25)22-20)14-5-7-15(8-6-14)21(26)27/h3-10,17H,11H2,1-2H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyJOFHVKWAPGLGFB-QGZVFWFLSA-N
XLogP3.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Phenylacetamidoaminopyrazole deriv. 38
CID 5331006
4-[3-[[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentan-3-yl]benzoic acid
CID 136071531
(10a) BIRB796
CID 91663454
(9a) BIRB796
CID 91663455
(11a) BIRB796
CID 91663458
(12a) BIRB796
CID 91663459
4-(5-amino-3-methyl-4-phenyl-1H-pyrazol-1-yl)benzoic acid
CID 2962288
6-(4-acetamidophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 15988335
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
Methyl 4-[1-(4,6-dimethylpyrimidin-2-YL)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-4-YL]benzoate
CID 135546810
4-(4-acetamidophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 155554940
4-[(2,5-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid
CID 5309369

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 136773552) is 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is JOFHVKWAPGLGFB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12-3-9-16(10-4-12)24-20-19(13(2)23-24)17(11-18(25)22-20)14-5-7-15(8-6-14)21(26)27/h3-10,17H,11H2,1-2H3,(H,22,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 136773552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).