1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H16F4N4O3S — CID 10744726

IUPAC1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C25H16F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,1H3,(H,31,34)
InChIKeyHDGGDIVULHQOLF-UHFFFAOYSA-N
MW528.49 g/mol
LogP5.22
Rot. Bonds5

About 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10744726) has the molecular formula C25H16F4N4O3S and a molecular weight of 528.49 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10744726
Molecular FormulaC25H16F4N4O3S
Molecular Weight528.49 g/mol
Exact Mass528.09
IUPAC Name1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C25H16F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,1H3,(H,31,34)
InChIKeyHDGGDIVULHQOLF-UHFFFAOYSA-N
XLogP5.22
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10744726) is 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HDGGDIVULHQOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,1H3,(H,31,34).
What are the key properties of 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 528.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10744726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).