5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H12N2O3S — CID 117414983

IUPAC5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)nn2C)cc1O
InChIInChI=1S/C12H12N2O3S/c1-14-9(6-8(13-14)12(16)17)7-3-4-11(18-2)10(15)5-7/h3-6,15H,1-2H3,(H,16,17)
InChIKeyAIIKJYNIRBXLNT-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.21
Rot. Bonds3

About 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117414983) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117414983
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)nn2C)cc1O
InChIInChI=1S/C12H12N2O3S/c1-14-9(6-8(13-14)12(16)17)7-3-4-11(18-2)10(15)5-7/h3-6,15H,1-2H3,(H,16,17)
InChIKeyAIIKJYNIRBXLNT-UHFFFAOYSA-N
XLogP2.21
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
CID 117412203
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-(1H-indazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357229
1-methyl-5-(3-methyl-1H-indol-5-yl)pyrazole-3-carboxylic acid
CID 117390911
1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylic acid
CID 83853464

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117414983) is 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid is CSc1ccc(-c2cc(C(=O)O)nn2C)cc1O.
What is the InChIKey of 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AIIKJYNIRBXLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-14-9(6-8(13-14)12(16)17)7-3-4-11(18-2)10(15)5-7/h3-6,15H,1-2H3,(H,16,17).
What are the key properties of 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117414983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).