4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C18H17N3O2 — CID 714280

IUPAC4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H17N3O2/c1-13-15(12-19-16-10-6-7-11-17(16)23-2)18(22)21(20-13)14-8-4-3-5-9-14/h3-12,20H,1-2H3/b19-12+
InChIKeyJFKYBROJTAYMKB-XDHOZWIPSA-N
MW307.35 g/mol
LogP3.23
Rot. Bonds4

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

4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 714280) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID714280
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H17N3O2/c1-13-15(12-19-16-10-6-7-11-17(16)23-2)18(22)21(20-13)14-8-4-3-5-9-14/h3-12,20H,1-2H3/b19-12+
InChIKeyJFKYBROJTAYMKB-XDHOZWIPSA-N
XLogP3.23
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.23
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 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 714280) is 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1ccccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is JFKYBROJTAYMKB-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-15(12-19-16-10-6-7-11-17(16)23-2)18(22)21(20-13)14-8-4-3-5-9-14/h3-12,20H,1-2H3/b19-12+.
What are the key properties of 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 307.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 714280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).