N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H15ClF3N3O — CID 23661198

IUPACN-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC/C(NC(=O)c1cn(C)nc1C(F)(F)F)=C(/C)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClF3N3O/c1-9(11-4-6-12(17)7-5-11)10(2)21-15(24)13-8-23(3)22-14(13)16(18,19)20/h4-8H,1-3H3,(H,21,24)/b10-9+
InChIKeyJBJSNUOXVNCQJU-MDZDMXLPSA-N
MW357.76 g/mol
LogP4.27
Rot. Bonds3

About N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 23661198) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID23661198
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC NameN-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC/C(NC(=O)c1cn(C)nc1C(F)(F)F)=C(/C)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClF3N3O/c1-9(11-4-6-12(17)7-5-11)10(2)21-15(24)13-8-23(3)22-14(13)16(18,19)20/h4-8H,1-3H3,(H,21,24)/b10-9+
InChIKeyJBJSNUOXVNCQJU-MDZDMXLPSA-N
XLogP4.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 23661198) is N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is C/C(NC(=O)c1cn(C)nc1C(F)(F)F)=C(/C)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JBJSNUOXVNCQJU-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15ClF3N3O/c1-9(11-4-6-12(17)7-5-11)10(2)21-15(24)13-8-23(3)22-14(13)16(18,19)20/h4-8H,1-3H3,(H,21,24)/b10-9+.
What are the key properties of N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 357.76 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 23661198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).