4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid

C17H14N6O3 — CID 161058704

IUPAC4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
SMILESCc1cnn(-c2nc3ncn(Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C17H14N6O3/c1-10-6-19-23(7-10)17-20-14-13(15(24)21-17)22(9-18-14)8-11-2-4-12(5-3-11)16(25)26/h2-7,9H,8H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyXJRVZRWGAPUTPQ-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.36
Rot. Bonds4

About 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid

4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid (PubChem CID 161058704) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
PubChem CID161058704
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
SMILESCc1cnn(-c2nc3ncn(Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C17H14N6O3/c1-10-6-19-23(7-10)17-20-14-13(15(24)21-17)22(9-18-14)8-11-2-4-12(5-3-11)16(25)26/h2-7,9H,8H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyXJRVZRWGAPUTPQ-UHFFFAOYSA-N
XLogP1.36
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid with MolForge

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Related Compounds

1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762440
2-[[2-(4-carboxypyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 156762334
1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762264
1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762463
2-(2-aminoethyl)-7-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 135708988
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
1-[8-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762432
1-[1-[[4-(2,4-dimethylphenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137019902
7-[(4-tert-butylphenyl)methyl]-2-propyl-1H-purin-6-one
CID 135709056
1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137130591

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid (CID 161058704) is 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid is Cc1cnn(-c2nc3ncn(Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid?
The InChIKey is XJRVZRWGAPUTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c1-10-6-19-23(7-10)17-20-14-13(15(24)21-17)22(9-18-14)8-11-2-4-12(5-3-11)16(25)26/h2-7,9H,8H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid?
4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid has a molecular weight of 350.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid is sourced from PubChem (CID 161058704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).