4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C19H18N4O — CID 177435679

IUPAC4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1/C(C)=N\N=C\c1ccccc1
InChIInChI=1S/C19H18N4O/c1-14(21-20-13-16-9-5-3-6-10-16)18-15(2)22-23(19(18)24)17-11-7-4-8-12-17/h3-13,18H,1-2H3/b20-13+,21-14-
InChIKeyGJQOBBAHYLWBCA-NAWSQEDCSA-N
MW318.38 g/mol
LogP3.52
Rot. Bonds4

About 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 177435679) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID177435679
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1/C(C)=N\N=C\c1ccccc1
InChIInChI=1S/C19H18N4O/c1-14(21-20-13-16-9-5-3-6-10-16)18-15(2)22-23(19(18)24)17-11-7-4-8-12-17/h3-13,18H,1-2H3/b20-13+,21-14-
InChIKeyGJQOBBAHYLWBCA-NAWSQEDCSA-N
XLogP3.52
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 177435679) is 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1/C(C)=N\N=C\c1ccccc1.
What is the InChIKey of 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is GJQOBBAHYLWBCA-NAWSQEDCSA-N. The full InChI is InChI=1S/C19H18N4O/c1-14(21-20-13-16-9-5-3-6-10-16)18-15(2)22-23(19(18)24)17-11-7-4-8-12-17/h3-13,18H,1-2H3/b20-13+,21-14-.
What are the key properties of 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 318.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 177435679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).