N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H14F3N3O3S — CID 2392992

IUPACN-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O3S/c1-12-7-9-14(10-8-12)28(26,27)23-17(25)15-11-24(13-5-3-2-4-6-13)22-16(15)18(19,20)21/h2-11H,1H3,(H,23,25)
InChIKeyNKDCAEOUQSZNGF-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.32
Rot. Bonds4

About N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 2392992) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID2392992
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC NameN-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O3S/c1-12-7-9-14(10-8-12)28(26,27)23-17(25)15-11-24(13-5-3-2-4-6-13)22-16(15)18(19,20)21/h2-11H,1H3,(H,23,25)
InChIKeyNKDCAEOUQSZNGF-UHFFFAOYSA-N
XLogP3.32
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 2392992) is N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NKDCAEOUQSZNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-12-7-9-14(10-8-12)28(26,27)23-17(25)15-11-24(13-5-3-2-4-6-13)22-16(15)18(19,20)21/h2-11H,1H3,(H,23,25).
What are the key properties of N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2392992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).