4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one

C13H14BrN3O2 — CID 118538397

IUPAC4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one
SMILESCC(=NOc1ccccc1)C1(Br)C(=O)N(C)N=C1C
InChIInChI=1S/C13H14BrN3O2/c1-9-13(14,12(18)17(3)15-9)10(2)16-19-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyOGKZLWKLPUIDQP-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.42
Rot. Bonds3

About 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one

4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one (PubChem CID 118538397) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one
PubChem CID118538397
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one
SMILESCC(=NOc1ccccc1)C1(Br)C(=O)N(C)N=C1C
InChIInChI=1S/C13H14BrN3O2/c1-9-13(14,12(18)17(3)15-9)10(2)16-19-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyOGKZLWKLPUIDQP-UHFFFAOYSA-N
XLogP2.42
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.42
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-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one?
The IUPAC name of 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one (CID 118538397) is 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one.
What is the SMILES notation for 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one?
The canonical SMILES for 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one is CC(=NOc1ccccc1)C1(Br)C(=O)N(C)N=C1C.
What is the InChIKey of 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one?
The InChIKey is OGKZLWKLPUIDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9-13(14,12(18)17(3)15-9)10(2)16-19-11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one?
4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one has a molecular weight of 324.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one is sourced from PubChem (CID 118538397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).