2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

C13H15BrN2O — CID 66023358

IUPAC2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(C)C
InChIInChI=1S/C13H15BrN2O/c1-8(2)12-9(3)15-16(13(12)17)11-6-4-10(14)5-7-11/h4-8,15H,1-3H3
InChIKeyKWGBKXSIIVACLD-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.36
Rot. Bonds2

About 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66023358) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66023358
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(C)C
InChIInChI=1S/C13H15BrN2O/c1-8(2)12-9(3)15-16(13(12)17)11-6-4-10(14)5-7-11/h4-8,15H,1-3H3
InChIKeyKWGBKXSIIVACLD-UHFFFAOYSA-N
XLogP3.36
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (CID 66023358) is 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(C)C.
What is the InChIKey of 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is KWGBKXSIIVACLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-8(2)12-9(3)15-16(13(12)17)11-6-4-10(14)5-7-11/h4-8,15H,1-3H3.
What are the key properties of 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 295.18 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66023358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).