1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid

C12H11FN2O4S — CID 118962863

IUPAC1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)nn1Cc1ccccc1F
InChIInChI=1S/C12H11FN2O4S/c1-20(18,19)11-6-10(12(16)17)14-15(11)7-8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCMTMISIFGNPGEQ-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.17
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid

1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid (PubChem CID 118962863) has the molecular formula C12H11FN2O4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid
PubChem CID118962863
Molecular FormulaC12H11FN2O4S
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)nn1Cc1ccccc1F
InChIInChI=1S/C12H11FN2O4S/c1-20(18,19)11-6-10(12(16)17)14-15(11)7-8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCMTMISIFGNPGEQ-UHFFFAOYSA-N
XLogP1.17
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid (CID 118962863) is 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid is CS(=O)(=O)c1cc(C(=O)O)nn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid?
The InChIKey is CMTMISIFGNPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c1-20(18,19)11-6-10(12(16)17)14-15(11)7-8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid?
1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid is sourced from PubChem (CID 118962863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).