1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid

C16H12N6O3 — CID 156762446

IUPAC1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(Cc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H12N6O3/c23-14-12-13(17-9-21(12)7-10-4-2-1-3-5-10)19-16(20-14)22-8-11(6-18-22)15(24)25/h1-6,8-9H,7H2,(H,24,25)(H,19,20,23)
InChIKeyXPGIMIFYGAFDNC-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.05
Rot. Bonds4

About 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid

1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 156762446) has the molecular formula C16H12N6O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
PubChem CID156762446
Molecular FormulaC16H12N6O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(Cc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H12N6O3/c23-14-12-13(17-9-21(12)7-10-4-2-1-3-5-10)19-16(20-14)22-8-11(6-18-22)15(24)25/h1-6,8-9H,7H2,(H,24,25)(H,19,20,23)
InChIKeyXPGIMIFYGAFDNC-UHFFFAOYSA-N
XLogP1.05
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762440
4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
CID 161058704
1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762264
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-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 157022869
1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762317
1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762463
7-benzyl-2-(2,2-dimethylpropyl)-1H-purin-6-one
CID 135708928
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
1-[1-[[4-(2-chlorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137093435
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 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid (CID 156762446) is 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3ncn(Cc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is XPGIMIFYGAFDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3/c23-14-12-13(17-9-21(12)7-10-4-2-1-3-5-10)19-16(20-14)22-8-11(6-18-22)15(24)25/h1-6,8-9H,7H2,(H,24,25)(H,19,20,23).
What are the key properties of 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid?
1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).