1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

C16H11FN6O3 — CID 156762440

IUPAC1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(Cc4cccc(F)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H11FN6O3/c17-11-3-1-2-9(4-11)6-22-8-18-13-12(22)14(24)21-16(20-13)23-7-10(5-19-23)15(25)26/h1-5,7-8H,6H2,(H,25,26)(H,20,21,24)
InChIKeyFLQLIPCGDSUGFA-UHFFFAOYSA-N
MW354.30 g/mol
LogP1.19
Rot. Bonds4

About 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 156762440) has the molecular formula C16H11FN6O3 and a molecular weight of 354.30 g/mol. Its IUPAC name is 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
PubChem CID156762440
Molecular FormulaC16H11FN6O3
Molecular Weight354.30 g/mol
Exact Mass354.09
IUPAC Name1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(Cc4cccc(F)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H11FN6O3/c17-11-3-1-2-9(4-11)6-22-8-18-13-12(22)14(24)21-16(20-13)23-7-10(5-19-23)15(25)26/h1-5,7-8H,6H2,(H,25,26)(H,20,21,24)
InChIKeyFLQLIPCGDSUGFA-UHFFFAOYSA-N
XLogP1.19
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
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
1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 157022869
1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
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
1-[1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137128667
1-[1-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137019738
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (CID 156762440) is 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3ncn(Cc4cccc(F)c4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is FLQLIPCGDSUGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O3/c17-11-3-1-2-9(4-11)6-22-8-18-13-12(22)14(24)21-16(20-13)23-7-10(5-19-23)15(25)26/h1-5,7-8H,6H2,(H,25,26)(H,20,21,24).
What are the key properties of 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 354.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).