2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide

C13H14BrN3O — CID 113259455

IUPAC2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide
SMILESCCc1cc(NC(=O)c2cc(C)ccc2Br)n[nH]1
InChIInChI=1S/C13H14BrN3O/c1-3-9-7-12(17-16-9)15-13(18)10-6-8(2)4-5-11(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyRKJFMGFEXXXBFL-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.30
Rot. Bonds3

About 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide

2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide (PubChem CID 113259455) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide
PubChem CID113259455
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide
SMILESCCc1cc(NC(=O)c2cc(C)ccc2Br)n[nH]1
InChIInChI=1S/C13H14BrN3O/c1-3-9-7-12(17-16-9)15-13(18)10-6-8(2)4-5-11(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyRKJFMGFEXXXBFL-UHFFFAOYSA-N
XLogP3.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115744341
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3-bromo-N-(5-ethyl-1H-pyrazol-3-yl)benzamide
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CID 47423207
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CID 112697504

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide (CID 113259455) is 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide is CCc1cc(NC(=O)c2cc(C)ccc2Br)n[nH]1.
What is the InChIKey of 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide?
The InChIKey is RKJFMGFEXXXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-9-7-12(17-16-9)15-13(18)10-6-8(2)4-5-11(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide?
2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide has a molecular weight of 308.18 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-5-methylbenzamide is sourced from PubChem (CID 113259455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).