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

C25H16F4N4OS — CID 12050243

IUPAC1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCSc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C25H16F4N4OS/c1-35-22-8-3-2-7-18(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)
InChIKeyTYDQNYDZSMKNEJ-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.54
Rot. Bonds5

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

1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 12050243) has the molecular formula C25H16F4N4OS and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID12050243
Molecular FormulaC25H16F4N4OS
Molecular Weight496.49 g/mol
Exact Mass496.10
IUPAC Name1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCSc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C#N)c2)c(F)c1
InChIInChI=1S/C25H16F4N4OS/c1-35-22-8-3-2-7-18(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)
InChIKeyTYDQNYDZSMKNEJ-UHFFFAOYSA-N
XLogP6.54
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 12050243) is 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CSc1ccccc1-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-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is TYDQNYDZSMKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4OS/c1-35-22-8-3-2-7-18(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-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 12050243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).