4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide

C13H14BrN3O — CID 19262736

IUPAC4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1Br)c1ccccc1
InChIInChI=1S/C13H14BrN3O/c1-9(10-6-4-3-5-7-10)15-13(18)12-11(14)8-17(2)16-12/h3-9H,1-2H3,(H,15,18)
InChIKeyYROXUCXYRORAIO-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.67
Rot. Bonds3

About 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide (PubChem CID 19262736) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
PubChem CID19262736
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1Br)c1ccccc1
InChIInChI=1S/C13H14BrN3O/c1-9(10-6-4-3-5-7-10)15-13(18)12-11(14)8-17(2)16-12/h3-9H,1-2H3,(H,15,18)
InChIKeyYROXUCXYRORAIO-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-N,4-N-bis[(1R)-1-phenylethyl]pyrazole-3,4-dicarboxamide
CID 29097432
4-amino-1-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 107863890
4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methylpyrazole-3-carboxamide
CID 19262770
2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 1214119
1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
CID 75395693
3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 51853849
4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498617
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116
4-methyl-3-oxo-N-[(1R)-1-phenylethyl]quinoxaline-2-carboxamide
CID 92877606
2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 51701500
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
3-bromo-N-(1-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 140676211

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide (CID 19262736) is 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide is CC(NC(=O)c1nn(C)cc1Br)c1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The InChIKey is YROXUCXYRORAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9(10-6-4-3-5-7-10)15-13(18)12-11(14)8-17(2)16-12/h3-9H,1-2H3,(H,15,18).
What are the key properties of 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19262736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).