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

C18H18N4O — CID 658193

IUPAC5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)ccn3)c2=O)cc1
InChIInChI=1S/C18H18N4O/c1-12-4-6-15(7-5-12)22-18(23)16(14(3)21-22)11-20-17-10-13(2)8-9-19-17/h4-11,21H,1-3H3/b20-11+
InChIKeyYSQINMYWFUNSFM-RGVLZGJSSA-N
MW306.37 g/mol
LogP3.24
Rot. Bonds3

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

5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 658193) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID658193
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)ccn3)c2=O)cc1
InChIInChI=1S/C18H18N4O/c1-12-4-6-15(7-5-12)22-18(23)16(14(3)21-22)11-20-17-10-13(2)8-9-19-17/h4-11,21H,1-3H3/b20-11+
InChIKeyYSQINMYWFUNSFM-RGVLZGJSSA-N
XLogP3.24
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.24
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-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one (CID 658193) is 5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)ccn3)c2=O)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is YSQINMYWFUNSFM-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-4-6-15(7-5-12)22-18(23)16(14(3)21-22)11-20-17-10-13(2)8-9-19-17/h4-11,21H,1-3H3/b20-11+.
What are the key properties of 5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one?
5-methyl-2-(4-methylphenyl)-4-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 306.37 g/mol, XLogP of 3.24, 3 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-[(4-methyl-2-pyridinyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 658193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).