4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one

C18H15F2N3O2 — CID 1478295

IUPAC4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C18H15F2N3O2/c1-2-25-17-14(11-21-16-9-8-12(19)10-15(16)20)18(24)23(22-17)13-6-4-3-5-7-13/h3-11,22H,2H2,1H3/b21-11+
InChIKeyJQWSJTMNRFGZOY-SRZZPIQSSA-N
MW343.33 g/mol
LogP3.59
Rot. Bonds5

About 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one

4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one (PubChem CID 1478295) has the molecular formula C18H15F2N3O2 and a molecular weight of 343.33 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one
PubChem CID1478295
Molecular FormulaC18H15F2N3O2
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C18H15F2N3O2/c1-2-25-17-14(11-21-16-9-8-12(19)10-15(16)20)18(24)23(22-17)13-6-4-3-5-7-13/h3-11,22H,2H2,1H3/b21-11+
InChIKeyJQWSJTMNRFGZOY-SRZZPIQSSA-N
XLogP3.59
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.59
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-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one (CID 1478295) is 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one is CCOc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one?
The InChIKey is JQWSJTMNRFGZOY-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H15F2N3O2/c1-2-25-17-14(11-21-16-9-8-12(19)10-15(16)20)18(24)23(22-17)13-6-4-3-5-7-13/h3-11,22H,2H2,1H3/b21-11+.
What are the key properties of 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one?
4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one has a molecular weight of 343.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 1478295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).