5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

C17H16N4O — CID 135531543

IUPAC5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n1
InChIInChI=1S/C17H16N4O/c1-12-7-6-10-16(19-12)18-11-15-13(2)20-21(17(15)22)14-8-4-3-5-9-14/h3-11,20H,1-2H3/b18-11+
InChIKeyDVGZPVDSBQDVSO-WOJGMQOQSA-N
MW292.34 g/mol
LogP2.93
Rot. Bonds3

About 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 135531543) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID135531543
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n1
InChIInChI=1S/C17H16N4O/c1-12-7-6-10-16(19-12)18-11-15-13(2)20-21(17(15)22)14-8-4-3-5-9-14/h3-11,20H,1-2H3/b18-11+
InChIKeyDVGZPVDSBQDVSO-WOJGMQOQSA-N
XLogP2.93
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one (CID 135531543) is 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is Cc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n1.
What is the InChIKey of 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is DVGZPVDSBQDVSO-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O/c1-12-7-6-10-16(19-12)18-11-15-13(2)20-21(17(15)22)14-8-4-3-5-9-14/h3-11,20H,1-2H3/b18-11+.
What are the key properties of 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 292.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(E)-(6-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135531543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).