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

C21H17N5O3 — CID 136793653

IUPAC4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H17N5O3/c1-11-18-14(12-6-8-13(9-7-12)20(28)29)10-17(27)24-19(18)26(25-11)21-22-15-4-2-3-5-16(15)23-21/h2-9,14H,10H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t14-/m1/s1
InChIKeyVELIFXAKSPDARP-CQSZACIVSA-N
MW387.40 g/mol
LogP3.23
Rot. Bonds3

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

4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 136793653) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[(4R)-1-(1H-benzimidazol-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-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID136793653
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H17N5O3/c1-11-18-14(12-6-8-13(9-7-12)20(28)29)10-17(27)24-19(18)26(25-11)21-22-15-4-2-3-5-16(15)23-21/h2-9,14H,10H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t14-/m1/s1
InChIKeyVELIFXAKSPDARP-CQSZACIVSA-N
XLogP3.23
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-1-(1H-benzimidazol-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-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 136793653) is 4-[(4R)-1-(1H-benzimidazol-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-(1H-benzimidazol-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-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2.
What is the InChIKey of 4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is VELIFXAKSPDARP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-11-18-14(12-6-8-13(9-7-12)20(28)29)10-17(27)24-19(18)26(25-11)21-22-15-4-2-3-5-16(15)23-21/h2-9,14H,10H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t14-/m1/s1.
What are the key properties of 4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 387.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 136793653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).