N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide

C12H8BrClF3N3O — CID 19287096

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C12H8BrClF3N3O/c13-8-6-20(5-7-3-1-2-4-9(7)14)19-10(8)18-11(21)12(15,16)17/h1-4,6H,5H2,(H,18,19,21)
InChIKeyYMIUXYFZNKHKKL-UHFFFAOYSA-N
MW382.57 g/mol
LogP3.85
Rot. Bonds3

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 19287096) has the molecular formula C12H8BrClF3N3O and a molecular weight of 382.57 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID19287096
Molecular FormulaC12H8BrClF3N3O
Molecular Weight382.57 g/mol
Exact Mass380.95
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C12H8BrClF3N3O/c13-8-6-20(5-7-3-1-2-4-9(7)14)19-10(8)18-11(21)12(15,16)17/h1-4,6H,5H2,(H,18,19,21)
InChIKeyYMIUXYFZNKHKKL-UHFFFAOYSA-N
XLogP3.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267965
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19479317
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
CID 19287145

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide (CID 19287096) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C(F)(F)F.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YMIUXYFZNKHKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3N3O/c13-8-6-20(5-7-3-1-2-4-9(7)14)19-10(8)18-11(21)12(15,16)17/h1-4,6H,5H2,(H,18,19,21).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 382.57 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19287096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).