5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide

C25H21ClF3N3O3S — CID 19852851

IUPAC5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H21ClF3N3O3S/c1-24(17-6-4-3-5-7-17)15-32(23(33)30-18-9-11-19(12-10-18)36(2,34)35)31-22(24)16-8-13-20(21(26)14-16)25(27,28)29/h3-14H,15H2,1-2H3,(H,30,33)
InChIKeyZEWHPSBBKJAGIO-UHFFFAOYSA-N
MW535.98 g/mol
LogP5.97
Rot. Bonds4

About 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide

5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852851) has the molecular formula C25H21ClF3N3O3S and a molecular weight of 535.98 g/mol. Its IUPAC name is 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852851
Molecular FormulaC25H21ClF3N3O3S
Molecular Weight535.98 g/mol
Exact Mass535.09
IUPAC Name5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H21ClF3N3O3S/c1-24(17-6-4-3-5-7-17)15-32(23(33)30-18-9-11-19(12-10-18)36(2,34)35)31-22(24)16-8-13-20(21(26)14-16)25(27,28)29/h3-14H,15H2,1-2H3,(H,30,33)
InChIKeyZEWHPSBBKJAGIO-UHFFFAOYSA-N
XLogP5.97
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852851) is 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide is CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is ZEWHPSBBKJAGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3S/c1-24(17-6-4-3-5-7-17)15-32(23(33)30-18-9-11-19(12-10-18)36(2,34)35)31-22(24)16-8-13-20(21(26)14-16)25(27,28)29/h3-14H,15H2,1-2H3,(H,30,33).
What are the key properties of 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide?
5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 535.98 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).