2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide

C13H14BrN3O — CID 80979734

IUPAC2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide
SMILESCCn1cc(NC(=O)c2cc(C)ccc2Br)cn1
InChIInChI=1S/C13H14BrN3O/c1-3-17-8-10(7-15-17)16-13(18)11-6-9(2)4-5-12(11)14/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyCPJQWZAIWQNRJH-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.23
Rot. Bonds3

About 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide

2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide (PubChem CID 80979734) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide
PubChem CID80979734
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide
SMILESCCn1cc(NC(=O)c2cc(C)ccc2Br)cn1
InChIInChI=1S/C13H14BrN3O/c1-3-17-8-10(7-15-17)16-13(18)11-6-9(2)4-5-12(11)14/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyCPJQWZAIWQNRJH-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethylpyrazol-4-yl)-2-methylbenzamide
CID 51078638
2,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401831
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2,4-dimethylbenzamide
CID 19404033
3-amino-N-(1-ethylpyrazol-4-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932194
4-bromo-1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19401719
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19407730
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
4-bromo-1-ethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267419
1-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280821
2-bromo-5-methyl-N-(1H-pyrazol-4-yl)benzamide
CID 80980041
2-bromo-5-methyl-N-(6-oxo-1-propyl-3-pyridinyl)benzamide
CID 80973094
2-bromo-N-[4-(hydroxymethyl)phenyl]-5-methylbenzamide
CID 81112261

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide (CID 80979734) is 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide is CCn1cc(NC(=O)c2cc(C)ccc2Br)cn1.
What is the InChIKey of 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide?
The InChIKey is CPJQWZAIWQNRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-17-8-10(7-15-17)16-13(18)11-6-9(2)4-5-12(11)14/h4-8H,3H2,1-2H3,(H,16,18).
What are the key properties of 2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide?
2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide has a molecular weight of 308.18 g/mol, XLogP of 3.23, 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-ethylpyrazol-4-yl)-5-methylbenzamide is sourced from PubChem (CID 80979734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).