4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one

C12H13N3O — CID 11020275

IUPAC4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILES[H]/N=C(\C)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C12H13N3O/c1-8(13)11-9(2)14-15(12(11)16)10-6-4-3-5-7-10/h3-7,11,13H,1-2H3/b13-8+
InChIKeyVTXSNHVPDLBYRM-MDWZMJQESA-N
MW215.26 g/mol
LogP2.06
Rot. Bonds2

About 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one

4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 11020275) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID11020275
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILES[H]/N=C(\C)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C12H13N3O/c1-8(13)11-9(2)14-15(12(11)16)10-6-4-3-5-7-10/h3-7,11,13H,1-2H3/b13-8+
InChIKeyVTXSNHVPDLBYRM-MDWZMJQESA-N
XLogP2.06
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 177435679
(4S)-5-methyl-2-phenyl-4-pyridin-1-ium-1-yl-4H-pyrazol-3-one
CID 27234990
N-(2-acetylphenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 139443142
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 11020275) is 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one is [H]/N=C(\C)C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is VTXSNHVPDLBYRM-MDWZMJQESA-N. The full InChI is InChI=1S/C12H13N3O/c1-8(13)11-9(2)14-15(12(11)16)10-6-4-3-5-7-10/h3-7,11,13H,1-2H3/b13-8+.
What are the key properties of 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 215.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 11020275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).