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

C16H14BrN3O2 — CID 118538437

IUPAC2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1(NO)c1ccccc1
InChIInChI=1S/C16H14BrN3O2/c1-11-16(19-22,12-5-3-2-4-6-12)15(21)20(18-11)14-9-7-13(17)8-10-14/h2-10,19,22H,1H3
InChIKeyRBULYDJFPZPWBY-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.05
Rot. Bonds3

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

2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one (PubChem CID 118538437) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one
PubChem CID118538437
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1(NO)c1ccccc1
InChIInChI=1S/C16H14BrN3O2/c1-11-16(19-22,12-5-3-2-4-6-12)15(21)20(18-11)14-9-7-13(17)8-10-14/h2-10,19,22H,1H3
InChIKeyRBULYDJFPZPWBY-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one (CID 118538437) is 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one is CC1=NN(c2ccc(Br)cc2)C(=O)C1(NO)c1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one?
The InChIKey is RBULYDJFPZPWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-11-16(19-22,12-5-3-2-4-6-12)15(21)20(18-11)14-9-7-13(17)8-10-14/h2-10,19,22H,1H3.
What are the key properties of 2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one?
2-(4-bromophenyl)-4-(hydroxyamino)-5-methyl-4-phenylpyrazol-3-one has a molecular weight of 360.21 g/mol, XLogP of 3.05, 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)-5-methyl-4-phenylpyrazol-3-one is sourced from PubChem (CID 118538437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).