4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

C14H13BrF3N3O — CID 39854418

IUPAC4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H13BrF3N3O/c1-2-21-8-11(15)12(20-21)13(22)19-7-9-5-3-4-6-10(9)14(16,17)18/h3-6,8H,2,7H2,1H3,(H,19,22)
InChIKeyCLKLNEHMHPXHKC-UHFFFAOYSA-N
MW376.18 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 39854418) has the molecular formula C14H13BrF3N3O and a molecular weight of 376.18 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID39854418
Molecular FormulaC14H13BrF3N3O
Molecular Weight376.18 g/mol
Exact Mass375.02
IUPAC Name4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H13BrF3N3O/c1-2-21-8-11(15)12(20-21)13(22)19-7-9-5-3-4-6-10(9)14(16,17)18/h3-6,8H,2,7H2,1H3,(H,19,22)
InChIKeyCLKLNEHMHPXHKC-UHFFFAOYSA-N
XLogP3.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 39854418) is 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is CLKLNEHMHPXHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O/c1-2-21-8-11(15)12(20-21)13(22)19-7-9-5-3-4-6-10(9)14(16,17)18/h3-6,8H,2,7H2,1H3,(H,19,22).
What are the key properties of 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 376.18 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 39854418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).