2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one

C18H19N5O — CID 4970735

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3nc(C)cc(C)n3)c2=O)cc1
InChIInChI=1S/C18H19N5O/c1-11-5-7-15(8-6-11)19-10-16-14(4)22-23(17(16)24)18-20-12(2)9-13(3)21-18/h5-10,22H,1-4H3/b19-10+
InChIKeyHENIFALMMDRWBO-VXLYETTFSA-N
MW321.38 g/mol
LogP2.94
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one

2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 4970735) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID4970735
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3nc(C)cc(C)n3)c2=O)cc1
InChIInChI=1S/C18H19N5O/c1-11-5-7-15(8-6-11)19-10-16-14(4)22-23(17(16)24)18-20-12(2)9-13(3)21-18/h5-10,22H,1-4H3/b19-10+
InChIKeyHENIFALMMDRWBO-VXLYETTFSA-N
XLogP2.94
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 792459
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 1107257
2-(2,4-dimethylphenyl)-4-[[3-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4668808
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 2926568
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 4615807
[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 135628409

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 4970735) is 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one is Cc1ccc(/N=C/c2c(C)[nH]n(-c3nc(C)cc(C)n3)c2=O)cc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is HENIFALMMDRWBO-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19N5O/c1-11-5-7-15(8-6-11)19-10-16-14(4)22-23(17(16)24)18-20-12(2)9-13(3)21-18/h5-10,22H,1-4H3/b19-10+.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one?
2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 321.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 4970735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).