N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C9H11BrF3N3O — CID 107492514

IUPACN-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N(CCBr)CC(F)(F)F)n1
InChIInChI=1S/C9H11BrF3N3O/c1-15-4-2-7(14-15)8(17)16(5-3-10)6-9(11,12)13/h2,4H,3,5-6H2,1H3
InChIKeySYYMMKOVQWQBBT-UHFFFAOYSA-N
MW314.11 g/mol
LogP1.82
Rot. Bonds4

About N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 107492514) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID107492514
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC NameN-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N(CCBr)CC(F)(F)F)n1
InChIInChI=1S/C9H11BrF3N3O/c1-15-4-2-7(14-15)8(17)16(5-3-10)6-9(11,12)13/h2,4H,3,5-6H2,1H3
InChIKeySYYMMKOVQWQBBT-UHFFFAOYSA-N
XLogP1.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 126809877
N-(2-bromoethyl)-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
CID 103122847
N,N-bis(2-hydroxyethyl)-1-methylpyrazole-3-carboxamide
CID 103915328
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107492556
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 107492513
1-phenyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 52638173
N-(2-hydroxy-2-methylpropyl)-N,1-dimethylpyrazole-3-carboxamide
CID 103726489
N-(2-amino-2-sulfanylideneethyl)-1-methyl-N-propylpyrazole-3-carboxamide
CID 103117952
N-(2-bromoethyl)-2-methoxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 107492358
N-(2-bromoethyl)-4-chloro-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492674
N-(2-bromoethyl)-3-chloro-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492398
N-(2-bromoethyl)-2,4-dihydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107726301

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 107492514) is N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is Cn1ccc(C(=O)N(CCBr)CC(F)(F)F)n1.
What is the InChIKey of N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is SYYMMKOVQWQBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-15-4-2-7(14-15)8(17)16(5-3-10)6-9(11,12)13/h2,4H,3,5-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 314.11 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 107492514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).