2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide

C13H14BrN3O — CID 63679280

IUPAC2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CBr)n(-c2ccccc2C)n1
InChIInChI=1S/C13H14BrN3O/c1-9-5-3-4-6-11(9)17-12(7-10(2)16-17)15-13(18)8-14/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyKIUCTKADQAOKJC-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.82
Rot. Bonds3

About 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide

2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide (PubChem CID 63679280) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide
PubChem CID63679280
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CBr)n(-c2ccccc2C)n1
InChIInChI=1S/C13H14BrN3O/c1-9-5-3-4-6-11(9)17-12(7-10(2)16-17)15-13(18)8-14/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyKIUCTKADQAOKJC-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(2-methylphenyl)methyl]amino]-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide
CID 17496916
ethyl 4-[[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]carbamoyl]piperazine-1-carboxylate
CID 72841399
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 18196341
N-(2,5-dimethylpyrazol-3-yl)-2-(2-methylphenyl)acetamide
CID 51307661
2-(methylamino)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide;hydrochloride
CID 119680082
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 770939
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 42732928
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41164412
3-methyl-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-oxo-1,3-benzoxazole-7-carboxamide
CID 75514169
1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]urea
CID 118786473
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-(3-methylphenoxy)acetamide
CID 55377416
diethyl-[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl]azanium
CID 6932117

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide (CID 63679280) is 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide is Cc1cc(NC(=O)CBr)n(-c2ccccc2C)n1.
What is the InChIKey of 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide?
The InChIKey is KIUCTKADQAOKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-5-3-4-6-11(9)17-12(7-10(2)16-17)15-13(18)8-14/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide?
2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide has a molecular weight of 308.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 63679280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).