3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

C12H11FN2O5S — CID 117499988

IUPAC3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C12H11FN2O5S/c1-20-10-4-6(3-7(13)11(10)21(2,18)19)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNTKXDPVYQCMMFZ-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.33
Rot. Bonds4

About 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117499988) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117499988
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C12H11FN2O5S/c1-20-10-4-6(3-7(13)11(10)21(2,18)19)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNTKXDPVYQCMMFZ-UHFFFAOYSA-N
XLogP1.33
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117477464
3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117453271
3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449674
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442030
3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117474676
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117499988) is 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)[nH]n2)cc(F)c1S(C)(=O)=O.
What is the InChIKey of 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is NTKXDPVYQCMMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c1-20-10-4-6(3-7(13)11(10)21(2,18)19)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117499988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).