N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide

C22H16BrN3O — CID 11676072

IUPACN-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(-c2ccccc2)nn1-c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-18-12-7-13-19(14-18)26-21(24-22(27)17-10-5-2-6-11-17)15-20(25-26)16-8-3-1-4-9-16/h1-15H,(H,24,27)
InChIKeyLUOXGHNPQQJBTA-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.55
Rot. Bonds4

About N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide

N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide (PubChem CID 11676072) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide
PubChem CID11676072
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC NameN-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(-c2ccccc2)nn1-c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-18-12-7-13-19(14-18)26-21(24-22(27)17-10-5-2-6-11-17)15-20(25-26)16-8-3-1-4-9-16/h1-15H,(H,24,27)
InChIKeyLUOXGHNPQQJBTA-UHFFFAOYSA-N
XLogP5.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide?
The IUPAC name of N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide (CID 11676072) is N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide is O=C(Nc1cc(-c2ccccc2)nn1-c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide?
The InChIKey is LUOXGHNPQQJBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O/c23-18-12-7-13-19(14-18)26-21(24-22(27)17-10-5-2-6-11-17)15-20(25-26)16-8-3-1-4-9-16/h1-15H,(H,24,27).
What are the key properties of N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide?
N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide has a molecular weight of 418.29 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-3-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 11676072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).