4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one

C16H11F2N3O — CID 3385158

IUPAC4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C16H11F2N3O/c17-11-6-7-14(13(18)8-11)19-9-12-15(20-21-16(12)22)10-4-2-1-3-5-10/h1-9H,(H2,20,21,22)/b19-9+
InChIKeyVYBHBUBYVYGEAG-DJKKODMXSA-N
MW299.28 g/mol
LogP3.40
Rot. Bonds3

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

4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 3385158) has the molecular formula C16H11F2N3O and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one
PubChem CID3385158
Molecular FormulaC16H11F2N3O
Molecular Weight299.28 g/mol
Exact Mass299.09
IUPAC Name4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C16H11F2N3O/c17-11-6-7-14(13(18)8-11)19-9-12-15(20-21-16(12)22)10-4-2-1-3-5-10/h1-9H,(H2,20,21,22)/b19-9+
InChIKeyVYBHBUBYVYGEAG-DJKKODMXSA-N
XLogP3.40
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one (CID 3385158) is 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is VYBHBUBYVYGEAG-DJKKODMXSA-N. The full InChI is InChI=1S/C16H11F2N3O/c17-11-6-7-14(13(18)8-11)19-9-12-15(20-21-16(12)22)10-4-2-1-3-5-10/h1-9H,(H2,20,21,22)/b19-9+.
What are the key properties of 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one?
4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 299.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)iminomethyl]-5-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3385158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).