5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

C12H10F3N3O3S — CID 18768818

IUPAC5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O3S/c1-7-10(6-16-18-7)11(19)17-8-2-4-9(5-3-8)22(20,21)12(13,14)15/h2-6H,1H3,(H,16,18)(H,17,19)
InChIKeySFVAQWDAFROERY-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.26
Rot. Bonds3

About 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 18768818) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID18768818
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Name5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O3S/c1-7-10(6-16-18-7)11(19)17-8-2-4-9(5-3-8)22(20,21)12(13,14)15/h2-6H,1H3,(H,16,18)(H,17,19)
InChIKeySFVAQWDAFROERY-UHFFFAOYSA-N
XLogP2.26
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (CID 18768818) is 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is SFVAQWDAFROERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c1-7-10(6-16-18-7)11(19)17-8-2-4-9(5-3-8)22(20,21)12(13,14)15/h2-6H,1H3,(H,16,18)(H,17,19).
What are the key properties of 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 333.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 18768818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).