4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one

C15H18BrN3O2 — CID 118538088

IUPAC4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one
SMILESCO/N=C(\C)C1(Br)C(=O)N(c2ccccc2)N=C1C(C)C
InChIInChI=1S/C15H18BrN3O2/c1-10(2)13-15(16,11(3)18-21-4)14(20)19(17-13)12-8-6-5-7-9-12/h5-10H,1-4H3/b18-11+
InChIKeyXCOXIMMNUCLOFD-WOJGMQOQSA-N
MW352.23 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one

4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one (PubChem CID 118538088) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one
PubChem CID118538088
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one
SMILESCO/N=C(\C)C1(Br)C(=O)N(c2ccccc2)N=C1C(C)C
InChIInChI=1S/C15H18BrN3O2/c1-10(2)13-15(16,11(3)18-21-4)14(20)19(17-13)12-8-6-5-7-9-12/h5-10H,1-4H3/b18-11+
InChIKeyXCOXIMMNUCLOFD-WOJGMQOQSA-N
XLogP3.20
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one (CID 118538088) is 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one is CO/N=C(\C)C1(Br)C(=O)N(c2ccccc2)N=C1C(C)C.
What is the InChIKey of 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is XCOXIMMNUCLOFD-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10(2)13-15(16,11(3)18-21-4)14(20)19(17-13)12-8-6-5-7-9-12/h5-10H,1-4H3/b18-11+.
What are the key properties of 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one?
4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 352.23 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 118538088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).