4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

C21H16N4O4 — CID 136793735

IUPAC4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2nc3ccccc3o2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H16N4O4/c1-11-18-14(12-6-8-13(9-7-12)20(27)28)10-17(26)23-19(18)25(24-11)21-22-15-4-2-3-5-16(15)29-21/h2-9,14H,10H2,1H3,(H,23,26)(H,27,28)/t14-/m1/s1
InChIKeyAGJKRALUZNVXOX-CQSZACIVSA-N
MW388.38 g/mol
LogP3.49
Rot. Bonds3

About 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 136793735) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID136793735
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2nc3ccccc3o2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H16N4O4/c1-11-18-14(12-6-8-13(9-7-12)20(27)28)10-17(26)23-19(18)25(24-11)21-22-15-4-2-3-5-16(15)29-21/h2-9,14H,10H2,1H3,(H,23,26)(H,27,28)/t14-/m1/s1
InChIKeyAGJKRALUZNVXOX-CQSZACIVSA-N
XLogP3.49
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid with MolForge

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Related Compounds

1-(1,3-benzoxazol-2-yl)-4-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964911
(4R)-1-(1,3-benzoxazol-2-yl)-4-(2,6-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793920
4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793653
(4S)-1-(1,3-benzoxazol-2-yl)-4-(3-bromo-4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793732
4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135902370
4-[1-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135652759
4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135654186
4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074
(4R)-1-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793714
4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793608
4-[3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135594534
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 136793735) is 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1nn(-c2nc3ccccc3o2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2.
What is the InChIKey of 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is AGJKRALUZNVXOX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-11-18-14(12-6-8-13(9-7-12)20(27)28)10-17(26)23-19(18)25(24-11)21-22-15-4-2-3-5-16(15)29-21/h2-9,14H,10H2,1H3,(H,23,26)(H,27,28)/t14-/m1/s1.
What are the key properties of 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 388.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 136793735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).