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

C12H11FN2O2S — CID 117419463

IUPAC5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)nn2C)cc1F
InChIInChI=1S/C12H11FN2O2S/c1-15-10(6-9(14-15)12(16)17)7-3-4-11(18-2)8(13)5-7/h3-6H,1-2H3,(H,16,17)
InChIKeyYWJKCXATUVBWPN-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.65
Rot. Bonds3

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

5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117419463) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117419463
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)nn2C)cc1F
InChIInChI=1S/C12H11FN2O2S/c1-15-10(6-9(14-15)12(16)17)7-3-4-11(18-2)8(13)5-7/h3-6H,1-2H3,(H,16,17)
InChIKeyYWJKCXATUVBWPN-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
CID 117412203
5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453280
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
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117419463) is 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid is CSc1ccc(-c2cc(C(=O)O)nn2C)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is YWJKCXATUVBWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15-10(6-9(14-15)12(16)17)7-3-4-11(18-2)8(13)5-7/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117419463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).