2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one

C16H14BrN3O2 — CID 118537878

IUPAC2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one
SMILESCC1(NO)C(=O)N(c2ccc(Br)cc2)N=C1c1ccccc1
InChIInChI=1S/C16H14BrN3O2/c1-16(19-22)14(11-5-3-2-4-6-11)18-20(15(16)21)13-9-7-12(17)8-10-13/h2-10,19,22H,1H3
InChIKeySARHVPBHRNGBIH-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.94
Rot. Bonds3

About 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one

2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one (PubChem CID 118537878) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one
PubChem CID118537878
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one
SMILESCC1(NO)C(=O)N(c2ccc(Br)cc2)N=C1c1ccccc1
InChIInChI=1S/C16H14BrN3O2/c1-16(19-22)14(11-5-3-2-4-6-11)18-20(15(16)21)13-9-7-12(17)8-10-13/h2-10,19,22H,1H3
InChIKeySARHVPBHRNGBIH-UHFFFAOYSA-N
XLogP2.94
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-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)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one (CID 118537878) is 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one is CC1(NO)C(=O)N(c2ccc(Br)cc2)N=C1c1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one?
The InChIKey is SARHVPBHRNGBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-16(19-22)14(11-5-3-2-4-6-11)18-20(15(16)21)13-9-7-12(17)8-10-13/h2-10,19,22H,1H3.
What are the key properties of 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one?
2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one has a molecular weight of 360.21 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(hydroxyamino)-4-methyl-5-phenylpyrazol-3-one is sourced from PubChem (CID 118537878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).