N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H12F5N3O3S — CID 16579213

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H12F5N3O3S/c19-17(20)30(28,29)13-8-6-11(7-9-13)25-16(27)14-10-24-26(15(14)18(21,22)23)12-4-2-1-3-5-12/h1-10,17H,(H,25,27)
InChIKeyZBWPSQDHHSVHNW-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.14
Rot. Bonds5

About N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 16579213) has the molecular formula C18H12F5N3O3S and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID16579213
Molecular FormulaC18H12F5N3O3S
Molecular Weight445.37 g/mol
Exact Mass445.05
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H12F5N3O3S/c19-17(20)30(28,29)13-8-6-11(7-9-13)25-16(27)14-10-24-26(15(14)18(21,22)23)12-4-2-1-3-5-12/h1-10,17H,(H,25,27)
InChIKeyZBWPSQDHHSVHNW-UHFFFAOYSA-N
XLogP4.14
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 16579213) is N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZBWPSQDHHSVHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O3S/c19-17(20)30(28,29)13-8-6-11(7-9-13)25-16(27)14-10-24-26(15(14)18(21,22)23)12-4-2-1-3-5-12/h1-10,17H,(H,25,27).
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 445.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 16579213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).