5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one

C17H16N4O — CID 1476908

IUPAC5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Cc1ccncc1
InChIInChI=1S/C17H16N4O/c1-13-16(12-19-11-14-7-9-18-10-8-14)17(22)21(20-13)15-5-3-2-4-6-15/h2-10,12,20H,11H2,1H3/b19-12+
InChIKeyRTVJWJPCCIFSMK-XDHOZWIPSA-N
MW292.34 g/mol
LogP2.49
Rot. Bonds4

About 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one

5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 1476908) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID1476908
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Cc1ccncc1
InChIInChI=1S/C17H16N4O/c1-13-16(12-19-11-14-7-9-18-10-8-14)17(22)21(20-13)15-5-3-2-4-6-15/h2-10,12,20H,11H2,1H3/b19-12+
InChIKeyRTVJWJPCCIFSMK-XDHOZWIPSA-N
XLogP2.49
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 44343079
4-oxo-N-phenyl-4-[2-(4-pyridinylmethylene)hydrazino]butanamide
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N-(2-methylphenyl)-4-oxo-4-[2-(4-pyridinylmethylene)hydrazino]butanamide
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(Z)-4-chloro-5-(2-(pyridin-3-ylmethylene)hydrazinyl)pyridazin-3(2H)-one
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N-(3-Methylphenyl)-3-{N'-[(E)-(pyridin-3-YL)methylidene]hydrazinecarbonyl}propanamide
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CID 9661171

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 1476908) is 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Cc1ccncc1.
What is the InChIKey of 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is RTVJWJPCCIFSMK-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16N4O/c1-13-16(12-19-11-14-7-9-18-10-8-14)17(22)21(20-13)15-5-3-2-4-6-15/h2-10,12,20H,11H2,1H3/b19-12+.
What are the key properties of 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 292.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1476908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).