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

C16H16N4O2 — CID 4615807

IUPAC5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)on3)c2=O)cc1
InChIInChI=1S/C16H16N4O2/c1-10-4-6-13(7-5-10)20-16(21)14(12(3)18-20)9-17-15-8-11(2)22-19-15/h4-9,18H,1-3H3/b17-9+
InChIKeyHCIPHUKVJGRITN-RQZCQDPDSA-N
MW296.33 g/mol
LogP2.83
Rot. Bonds3

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

5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 4615807) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID4615807
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)on3)c2=O)cc1
InChIInChI=1S/C16H16N4O2/c1-10-4-6-13(7-5-10)20-16(21)14(12(3)18-20)9-17-15-8-11(2)22-19-15/h4-9,18H,1-3H3/b17-9+
InChIKeyHCIPHUKVJGRITN-RQZCQDPDSA-N
XLogP2.83
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 4615807) is 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C)on3)c2=O)cc1.
What is the InChIKey of 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is HCIPHUKVJGRITN-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-10-4-6-13(7-5-10)20-16(21)14(12(3)18-20)9-17-15-8-11(2)22-19-15/h4-9,18H,1-3H3/b17-9+.
What are the key properties of 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 296.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 4615807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).