4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

C25H19F6N3OS — CID 19835783

IUPAC4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(SCC(F)(F)F)cc2)=N1
InChIInChI=1S/C25H19F6N3OS/c26-24(27,28)15-36-20-12-6-17(7-13-20)22-21(16-4-2-1-3-5-16)14-34(33-22)23(35)32-19-10-8-18(9-11-19)25(29,30)31/h1-13,21H,14-15H2,(H,32,35)
InChIKeyPHEQNOMLHBQJOP-UHFFFAOYSA-N
MW523.50 g/mol
LogP7.40
Rot. Bonds5

About 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 19835783) has the molecular formula C25H19F6N3OS and a molecular weight of 523.50 g/mol. Its IUPAC name is 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID19835783
Molecular FormulaC25H19F6N3OS
Molecular Weight523.50 g/mol
Exact Mass523.12
IUPAC Name4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(SCC(F)(F)F)cc2)=N1
InChIInChI=1S/C25H19F6N3OS/c26-24(27,28)15-36-20-12-6-17(7-13-20)22-21(16-4-2-1-3-5-16)14-34(33-22)23(35)32-19-10-8-18(9-11-19)25(29,30)31/h1-13,21H,14-15H2,(H,32,35)
InChIKeyPHEQNOMLHBQJOP-UHFFFAOYSA-N
XLogP7.40
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 19835783) is 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(SCC(F)(F)F)cc2)=N1.
What is the InChIKey of 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PHEQNOMLHBQJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3OS/c26-24(27,28)15-36-20-12-6-17(7-13-20)22-21(16-4-2-1-3-5-16)14-34(33-22)23(35)32-19-10-8-18(9-11-19)25(29,30)31/h1-13,21H,14-15H2,(H,32,35).
What are the key properties of 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 523.50 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 19835783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).