N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H14BrClF3N3O — CID 55455226

IUPACN-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C19H14BrClF3N3O/c1-11(14-4-2-3-5-16(14)20)26-18(28)15-10-25-27(17(15)19(22,23)24)13-8-6-12(21)7-9-13/h2-11H,1H3,(H,26,28)
InChIKeyIRYXIOAHCXIWFN-UHFFFAOYSA-N
MW472.69 g/mol
LogP5.80
Rot. Bonds4

About N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55455226) has the molecular formula C19H14BrClF3N3O and a molecular weight of 472.69 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55455226
Molecular FormulaC19H14BrClF3N3O
Molecular Weight472.69 g/mol
Exact Mass471.00
IUPAC NameN-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C19H14BrClF3N3O/c1-11(14-4-2-3-5-16(14)20)26-18(28)15-10-25-27(17(15)19(22,23)24)13-8-6-12(21)7-9-13/h2-11H,1H3,(H,26,28)
InChIKeyIRYXIOAHCXIWFN-UHFFFAOYSA-N
XLogP5.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55455226) is N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IRYXIOAHCXIWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClF3N3O/c1-11(14-4-2-3-5-16(14)20)26-18(28)15-10-25-27(17(15)19(22,23)24)13-8-6-12(21)7-9-13/h2-11H,1H3,(H,26,28).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 472.69 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55455226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).