N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C12H10F3N3O3S — CID 166632229

IUPACN-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3O3S/c1-22(20,21)17-11(19)9-7-16-18(10(9)12(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,19)
InChIKeyBPQBNUSXEGTFRE-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.58
Rot. Bonds3

About N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 166632229) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID166632229
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC NameN-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3O3S/c1-22(20,21)17-11(19)9-7-16-18(10(9)12(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,19)
InChIKeyBPQBNUSXEGTFRE-UHFFFAOYSA-N
XLogP1.58
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 166632229) is N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CS(=O)(=O)NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BPQBNUSXEGTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c1-22(20,21)17-11(19)9-7-16-18(10(9)12(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,19).
What are the key properties of N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 333.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 166632229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).