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

C18H15N5O3 — CID 135902370

IUPAC4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C18H15N5O3/c1-10-15-13(11-3-5-12(6-4-11)17(25)26)9-14(24)21-16(15)23(22-10)18-19-7-2-8-20-18/h2-8,13H,9H2,1H3,(H,21,24)(H,25,26)/t13-/m1/s1
InChIKeySIWNNYKZLZFNOY-CYBMUJFWSA-N
MW349.35 g/mol
LogP2.14
Rot. Bonds3

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

4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 135902370) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID135902370
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C18H15N5O3/c1-10-15-13(11-3-5-12(6-4-11)17(25)26)9-14(24)21-16(15)23(22-10)18-19-7-2-8-20-18/h2-8,13H,9H2,1H3,(H,21,24)(H,25,26)/t13-/m1/s1
InChIKeySIWNNYKZLZFNOY-CYBMUJFWSA-N
XLogP2.14
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135652759
4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074
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-[(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
4-benzoyl-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654551
3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655860
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654356
(4S)-4-(4-cyclopentyloxyphenyl)-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135882883
3-methyl-1-pyrimidin-2-yl-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654302
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
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)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 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) is 4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2.
What is the InChIKey of 4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is SIWNNYKZLZFNOY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-10-15-13(11-3-5-12(6-4-11)17(25)26)9-14(24)21-16(15)23(22-10)18-19-7-2-8-20-18/h2-8,13H,9H2,1H3,(H,21,24)(H,25,26)/t13-/m1/s1.
What are the key properties of 4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 349.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 135902370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).