N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide

C22H16BrN3O — CID 1343237

IUPACN-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-17-11-13-18(14-12-17)24-22(27)20-15-26(19-9-5-2-6-10-19)25-21(20)16-7-3-1-4-8-16/h1-15H,(H,24,27)
InChIKeyJCTKBEXUMVGULL-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.55
Rot. Bonds4

About N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide

N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 1343237) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide
PubChem CID1343237
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC NameN-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-17-11-13-18(14-12-17)24-22(27)20-15-26(19-9-5-2-6-10-19)25-21(20)16-7-3-1-4-8-16/h1-15H,(H,24,27)
InChIKeyJCTKBEXUMVGULL-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-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide (CID 1343237) is N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide is O=C(Nc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is JCTKBEXUMVGULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O/c23-17-11-13-18(14-12-17)24-22(27)20-15-26(19-9-5-2-6-10-19)25-21(20)16-7-3-1-4-8-16/h1-15H,(H,24,27).
What are the key properties of N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide?
N-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide 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-(4-bromophenyl)-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 1343237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).