2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one

C18H16ClN3O3 — CID 1478322

IUPAC2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc(O)cc1
InChIInChI=1S/C18H16ClN3O3/c1-2-25-17-16(11-20-13-5-9-15(23)10-6-13)18(24)22(21-17)14-7-3-12(19)4-8-14/h3-11,21,23H,2H2,1H3/b20-11+
InChIKeyFCICJGZEUGNBFH-RGVLZGJSSA-N
MW357.80 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one

2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 1478322) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID1478322
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc(O)cc1
InChIInChI=1S/C18H16ClN3O3/c1-2-25-17-16(11-20-13-5-9-15(23)10-6-13)18(24)22(21-17)14-7-3-12(19)4-8-14/h3-11,21,23H,2H2,1H3/b20-11+
InChIKeyFCICJGZEUGNBFH-RGVLZGJSSA-N
XLogP3.67
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.67
H-Bond Donors ≤ 52
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 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one (CID 1478322) is 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one is CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc(O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is FCICJGZEUGNBFH-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-2-25-17-16(11-20-13-5-9-15(23)10-6-13)18(24)22(21-17)14-7-3-12(19)4-8-14/h3-11,21,23H,2H2,1H3/b20-11+.
What are the key properties of 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 357.80 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-ethoxy-4-[(4-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 1478322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).