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

C23H17ClF3N3O — CID 3042085

IUPAC5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H17ClF3N3O/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(29-21)22(31)28-19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,28,31)
InChIKeyKNIUCGCTDBVDLG-UHFFFAOYSA-N
MW443.86 g/mol
LogP6.39
Rot. Bonds3

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

5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 3042085) has the molecular formula C23H17ClF3N3O and a molecular weight of 443.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID3042085
Molecular FormulaC23H17ClF3N3O
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H17ClF3N3O/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(29-21)22(31)28-19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,28,31)
InChIKeyKNIUCGCTDBVDLG-UHFFFAOYSA-N
XLogP6.39
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 3042085) is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is KNIUCGCTDBVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-30(29-21)22(31)28-19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H,28,31).
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 443.86 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 3042085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).