4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol

C24H21BrN4O — CID 207802

IUPAC2-[4-[(2-bromophenyl)diazenyl]-3-methyl-5-phenylpyrazol-1-yl]-1-phenylethanol
SMILESCC1=NN(C(=C1N=NC2=CC=CC=C2Br)C3=CC=CC=C3)CC(C4=CC=CC=C4)O
InChIInChI=1S/C24H21BrN4O/c1-17-23(27-26-21-15-9-8-14-20(21)25)24(19-12-6-3-7-13-19)29(28-17)16-22(30)18-10-4-2-5-11-18/h2-15,22,30H,16H2,1H3
InChIKeyYSPBKIFXJWKJSC-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.50
Rot. Bonds6

About 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol

4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol (PubChem CID 207802) has the molecular formula C24H21BrN4O and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[4-[(2-bromophenyl)diazenyl]-3-methyl-5-phenylpyrazol-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol
PubChem CID207802
Molecular FormulaC24H21BrN4O
Molecular Weight461.40 g/mol
Exact Mass460.09
IUPAC Name2-[4-[(2-bromophenyl)diazenyl]-3-methyl-5-phenylpyrazol-1-yl]-1-phenylethanol
SMILESCC1=NN(C(=C1N=NC2=CC=CC=C2Br)C3=CC=CC=C3)CC(C4=CC=CC=C4)O
InChIInChI=1S/C24H21BrN4O/c1-17-23(27-26-21-15-9-8-14-20(21)25)24(19-12-6-3-7-13-19)29(28-17)16-22(30)18-10-4-2-5-11-18/h2-15,22,30H,16H2,1H3
InChIKeyYSPBKIFXJWKJSC-UHFFFAOYSA-N
XLogP5.50
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity549

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol?
The IUPAC name of 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol (CID 207802) is 2-[4-[(2-bromophenyl)diazenyl]-3-methyl-5-phenylpyrazol-1-yl]-1-phenylethanol.
What is the SMILES notation for 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol?
The canonical SMILES for 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol is CC1=NN(C(=C1N=NC2=CC=CC=C2Br)C3=CC=CC=C3)CC(C4=CC=CC=C4)O.
What is the InChIKey of 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol?
The InChIKey is YSPBKIFXJWKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O/c1-17-23(27-26-21-15-9-8-14-20(21)25)24(19-12-6-3-7-13-19)29(28-17)16-22(30)18-10-4-2-5-11-18/h2-15,22,30H,16H2,1H3.
What are the key properties of 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol?
4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol has a molecular weight of 461.40 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-((2-Bromophenyl)azo)-alpha,5-diphenyl-3-methyl-1H-pyrazole-1-ethanol is sourced from PubChem (CID 207802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).