5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene

C30H20ClF6N3O — CID 158174758

IUPAC5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene
SMILESCn1nc(C(F)(F)F)c(C(N)=O)c1-c1ccc(F)cc1-c1ccc(Cl)cc1.Fc1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C18H12ClF4N3O.C12H8F2/c1-26-15(14(17(24)27)16(25-26)18(21,22)23)12-7-6-11(20)8-13(12)9-2-4-10(19)5-3-9;13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h2-8H,1H3,(H2,24,27);1-8H
InChIKeyFXWIIGQMVLDDMC-UHFFFAOYSA-N
MW587.95 g/mol
LogP8.30
Rot. Bonds4

About 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene

5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene (PubChem CID 158174758) has the molecular formula C30H20ClF6N3O and a molecular weight of 587.95 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene
PubChem CID158174758
Molecular FormulaC30H20ClF6N3O
Molecular Weight587.95 g/mol
Exact Mass587.12
IUPAC Name5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene
SMILESCn1nc(C(F)(F)F)c(C(N)=O)c1-c1ccc(F)cc1-c1ccc(Cl)cc1.Fc1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C18H12ClF4N3O.C12H8F2/c1-26-15(14(17(24)27)16(25-26)18(21,22)23)12-7-6-11(20)8-13(12)9-2-4-10(19)5-3-9;13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h2-8H,1H3,(H2,24,27);1-8H
InChIKeyFXWIIGQMVLDDMC-UHFFFAOYSA-N
XLogP8.30
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.95
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene?
The IUPAC name of 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene (CID 158174758) is 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene?
The canonical SMILES for 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene is Cn1nc(C(F)(F)F)c(C(N)=O)c1-c1ccc(F)cc1-c1ccc(Cl)cc1.Fc1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene?
The InChIKey is FXWIIGQMVLDDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O.C12H8F2/c1-26-15(14(17(24)27)16(25-26)18(21,22)23)12-7-6-11(20)8-13(12)9-2-4-10(19)5-3-9;13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h2-8H,1H3,(H2,24,27);1-8H.
What are the key properties of 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene?
5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene has a molecular weight of 587.95 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene is sourced from PubChem (CID 158174758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).