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

C18H18N4O — CID 930114

IUPAC5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/Cc3ccncc3)c2=O)cc1
InChIInChI=1S/C18H18N4O/c1-13-3-5-16(6-4-13)22-18(23)17(14(2)21-22)12-20-11-15-7-9-19-10-8-15/h3-10,12,21H,11H2,1-2H3/b20-12+
InChIKeyJBZAJCQKUVKHSX-UDWIEESQSA-N
MW306.37 g/mol
LogP2.80
Rot. Bonds4

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

5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 930114) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID930114
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/Cc3ccncc3)c2=O)cc1
InChIInChI=1S/C18H18N4O/c1-13-3-5-16(6-4-13)22-18(23)17(14(2)21-22)12-20-11-15-7-9-19-10-8-15/h3-10,12,21H,11H2,1-2H3/b20-12+
InChIKeyJBZAJCQKUVKHSX-UDWIEESQSA-N
XLogP2.80
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.80
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-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 930114) is 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=N/Cc3ccncc3)c2=O)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is JBZAJCQKUVKHSX-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13-3-5-16(6-4-13)22-18(23)17(14(2)21-22)12-20-11-15-7-9-19-10-8-15/h3-10,12,21H,11H2,1-2H3/b20-12+.
What are the key properties of 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one?
5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 306.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)-4-(pyridin-4-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 930114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).