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

C10H7F2N3O — CID 3772322

IUPAC4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C10H7F2N3O/c11-7-1-2-9(8(12)3-7)13-4-6-5-14-15-10(6)16/h1-5H,(H2,14,15,16)/b13-4+
InChIKeyWSUOJELFUOSBAV-YIXHJXPBSA-N
MW223.18 g/mol
LogP1.73
Rot. Bonds2

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

4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 3772322) has the molecular formula C10H7F2N3O and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID3772322
Molecular FormulaC10H7F2N3O
Molecular Weight223.18 g/mol
Exact Mass223.06
IUPAC Name4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C10H7F2N3O/c11-7-1-2-9(8(12)3-7)13-4-6-5-14-15-10(6)16/h1-5H,(H2,14,15,16)/b13-4+
InChIKeyWSUOJELFUOSBAV-YIXHJXPBSA-N
XLogP1.73
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.73
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]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one (CID 3772322) is 4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1/C=N/c1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is WSUOJELFUOSBAV-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H7F2N3O/c11-7-1-2-9(8(12)3-7)13-4-6-5-14-15-10(6)16/h1-5H,(H2,14,15,16)/b13-4+.
What are the key properties of 4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one?
4-[(2,4-difluorophenyl)iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 223.18 g/mol, XLogP of 1.73, 2 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]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3772322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).