5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one

C18H17N3O2 — CID 1478297

IUPAC5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-17-16(13-19-14-9-5-3-6-10-14)18(22)21(20-17)15-11-7-4-8-12-15/h3-13,20H,2H2,1H3/b19-13+
InChIKeyVGLQPEHUIQSJIU-CPNJWEJPSA-N
MW307.35 g/mol
LogP3.31
Rot. Bonds5

About 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one

5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one (PubChem CID 1478297) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one
PubChem CID1478297
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-17-16(13-19-14-9-5-3-6-10-14)18(22)21(20-17)15-11-7-4-8-12-15/h3-13,20H,2H2,1H3/b19-13+
InChIKeyVGLQPEHUIQSJIU-CPNJWEJPSA-N
XLogP3.31
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.31
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-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one (CID 1478297) is 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one is CCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1.
What is the InChIKey of 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is VGLQPEHUIQSJIU-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-23-17-16(13-19-14-9-5-3-6-10-14)18(22)21(20-17)15-11-7-4-8-12-15/h3-13,20H,2H2,1H3/b19-13+.
What are the key properties of 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one?
5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 307.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1478297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).