N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide

C17H14BrN3O — CID 5330997

IUPACN-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide
SMILESO=C(Nc1cc(Cc2ccccc2)[nH]n1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O/c18-14-8-6-13(7-9-14)17(22)19-16-11-15(20-21-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,19,20,21,22)
InChIKeyCLDIWHFPPVPSDO-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.02
Rot. Bonds4

About N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide

N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide (PubChem CID 5330997) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide.

Molecular Properties

Compound NameN-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide
PubChem CID5330997
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC NameN-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide
SMILESO=C(Nc1cc(Cc2ccccc2)[nH]n1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O/c18-14-8-6-13(7-9-14)17(22)19-16-11-15(20-21-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,19,20,21,22)
InChIKeyCLDIWHFPPVPSDO-UHFFFAOYSA-N
XLogP4.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide?
The IUPAC name of N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide (CID 5330997) is N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide.
What is the SMILES notation for N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide?
The canonical SMILES for N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide is O=C(Nc1cc(Cc2ccccc2)[nH]n1)c1ccc(Br)cc1.
What is the InChIKey of N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide?
The InChIKey is CLDIWHFPPVPSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c18-14-8-6-13(7-9-14)17(22)19-16-11-15(20-21-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,19,20,21,22).
What are the key properties of N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide?
N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide has a molecular weight of 356.22 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1H-pyrazol-3-yl)-4-bromobenzamide is sourced from PubChem (CID 5330997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).