[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone

C22H15BrN2O — CID 72944927

IUPAC[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1[nH]nc(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C22H15BrN2O/c23-18-13-11-16(12-14-18)20-19(15-7-3-1-4-8-15)21(25-24-20)22(26)17-9-5-2-6-10-17/h1-14H,(H,24,25)
InChIKeyXVBGEHRHEJJRHL-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.74
Rot. Bonds4

About [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone

[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone (PubChem CID 72944927) has the molecular formula C22H15BrN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone
PubChem CID72944927
Molecular FormulaC22H15BrN2O
Molecular Weight403.28 g/mol
Exact Mass402.04
IUPAC Name[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1[nH]nc(-c2ccc(Br)cc2)c1-c1ccccc1
InChIInChI=1S/C22H15BrN2O/c23-18-13-11-16(12-14-18)20-19(15-7-3-1-4-8-15)21(25-24-20)22(26)17-9-5-2-6-10-17/h1-14H,(H,24,25)
InChIKeyXVBGEHRHEJJRHL-UHFFFAOYSA-N
XLogP5.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-benzoyl-3-phenyl-1H-pyrazol-4-yl)-phenylmethanone
CID 171985656
(3,4-diphenyl-1H-pyrazol-5-yl)-(3-nitrophenyl)methanone
CID 135065441
1-benzofuran-2-yl-(3,4-diphenyl-1H-pyrazol-5-yl)methanone
CID 135065422
[4-[2-(4-bromophenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-bromophenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone
CID 135495717
bis[4-[2-(4-bromophenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]methanone
CID 3106846
(4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate
CID 20999041
4-(4-bromophenyl)-5-phenyl-2H-triazole
CID 134910162
1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone
CID 58188403
3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid
CID 70506447
[5-amino-4-(benzenesulfonyl)-3-(4-bromophenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 52912318
1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 53299919
3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 174872476

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone?
The IUPAC name of [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone (CID 72944927) is [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone?
The canonical SMILES for [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone is O=C(c1ccccc1)c1[nH]nc(-c2ccc(Br)cc2)c1-c1ccccc1.
What is the InChIKey of [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone?
The InChIKey is XVBGEHRHEJJRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O/c23-18-13-11-16(12-14-18)20-19(15-7-3-1-4-8-15)21(25-24-20)22(26)17-9-5-2-6-10-17/h1-14H,(H,24,25).
What are the key properties of [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone?
[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone has a molecular weight of 403.28 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone is sourced from PubChem (CID 72944927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).