4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide

C13H14BrN3O — CID 5330992

IUPAC4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide
SMILESCCCc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H14BrN3O/c1-2-3-11-8-12(17-16-11)15-13(18)9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3,(H2,15,16,17,18)
InChIKeyLCTGDIGFDXPBRR-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.38
Rot. Bonds4

About 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide

4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide (PubChem CID 5330992) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide
PubChem CID5330992
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide
SMILESCCCc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H14BrN3O/c1-2-3-11-8-12(17-16-11)15-13(18)9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3,(H2,15,16,17,18)
InChIKeyLCTGDIGFDXPBRR-UHFFFAOYSA-N
XLogP3.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide (CID 5330992) is 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide is CCCc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide?
The InChIKey is LCTGDIGFDXPBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-3-11-8-12(17-16-11)15-13(18)9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide?
4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide has a molecular weight of 308.18 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 5330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).