3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

C13H12F3N3O3S — CID 18768774

IUPAC3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O3S/c1-7-11(8(2)19-18-7)12(20)17-9-3-5-10(6-4-9)23(21,22)13(14,15)16/h3-6H,1-2H3,(H,17,20)(H,18,19)
InChIKeyLUDAOCYKWHUGMO-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.57
Rot. Bonds3

About 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 18768774) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID18768774
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O3S/c1-7-11(8(2)19-18-7)12(20)17-9-3-5-10(6-4-9)23(21,22)13(14,15)16/h3-6H,1-2H3,(H,17,20)(H,18,19)
InChIKeyLUDAOCYKWHUGMO-UHFFFAOYSA-N
XLogP2.57
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (CID 18768774) is 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is LUDAOCYKWHUGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c1-7-11(8(2)19-18-7)12(20)17-9-3-5-10(6-4-9)23(21,22)13(14,15)16/h3-6H,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 347.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 18768774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).