1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

C17H14N6O3S — CID 156762463

IUPAC1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESCSc1ccc(Cn2cnc3c(=O)[nH]c(-n4cc(C(=O)O)cn4)nc32)cc1
InChIInChI=1S/C17H14N6O3S/c1-27-12-4-2-10(3-5-12)7-22-9-18-13-14(22)20-17(21-15(13)24)23-8-11(6-19-23)16(25)26/h2-6,8-9H,7H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyVDVUIGXVNDVMFE-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.77
Rot. Bonds5

About 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid

1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 156762463) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
PubChem CID156762463
Molecular FormulaC17H14N6O3S
Molecular Weight382.41 g/mol
Exact Mass382.08
IUPAC Name1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESCSc1ccc(Cn2cnc3c(=O)[nH]c(-n4cc(C(=O)O)cn4)nc32)cc1
InChIInChI=1S/C17H14N6O3S/c1-27-12-4-2-10(3-5-12)7-22-9-18-13-14(22)20-17(21-15(13)24)23-8-11(6-19-23)16(25)26/h2-6,8-9H,7H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyVDVUIGXVNDVMFE-UHFFFAOYSA-N
XLogP1.77
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762317
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-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762440
1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
ethyl 1-(9-methyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylate
CID 156762319
2-[[2-(4-carboxypyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 156762334
1-[3-methyl-1-(naphthalen-2-ylmethyl)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137130591
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
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-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108105

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid (CID 156762463) is 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is CSc1ccc(Cn2cnc3c(=O)[nH]c(-n4cc(C(=O)O)cn4)nc32)cc1.
What is the InChIKey of 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is VDVUIGXVNDVMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S/c1-27-12-4-2-10(3-5-12)7-22-9-18-13-14(22)20-17(21-15(13)24)23-8-11(6-19-23)16(25)26/h2-6,8-9H,7H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid?
1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 382.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).