2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide

C13H14BrN3O — CID 1225310

IUPAC2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)cc1CNC(=O)c1ccccc1Br
InChIInChI=1S/C13H14BrN3O/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyIUVJYPIQEVMIHY-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.42
Rot. Bonds3

About 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide

2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 1225310) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
PubChem CID1225310
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)cc1CNC(=O)c1ccccc1Br
InChIInChI=1S/C13H14BrN3O/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyIUVJYPIQEVMIHY-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[(3-methylphenyl)carbonyl]-1H-pyrazole
CID 674653
4-bromo-1-[(2-methylphenyl)carbonyl]-1H-pyrazole
CID 674650
4-bromo-1-[(4-methylphenyl)carbonyl]-1H-pyrazole
CID 674656
N-{4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl}acetamide
CID 833517
N-{4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl}butanamide
CID 833520
3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-propylbenzamide
CID 658373
N-(2-bromophenyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 831954
N-(2-bromo-4-methylphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 832004
N-(4-bromophenyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1225284
N-[2-(3-phenylpyrazol-1-yl)ethyl]benzamide
CID 118524377
N-(3-acetylphenyl)-4-bromo-1-ethyl-1H-pyrazole-5-carboxamide
CID 892251
N-[4-(3-Methyl-pyrazole-1-carbonyl)-phenyl]-propionamide
CID 647673

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (CID 1225310) is 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)cc1CNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is IUVJYPIQEVMIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14/h3-6,8H,7H2,1-2H3,(H,15,18).
What are the key properties of 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 308.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 1225310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).