4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C11H8F3N3O — CID 3786458

IUPAC4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/c1ccccc1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)9-8(10(18)17-16-9)6-15-7-4-2-1-3-5-7/h1-6H,(H2,16,17,18)/b15-6+
InChIKeyHBOQFEVHCSZIDW-GIDUJCDVSA-N
MW255.20 g/mol
LogP2.47
Rot. Bonds2

About 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 3786458) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID3786458
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/c1ccccc1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)9-8(10(18)17-16-9)6-15-7-4-2-1-3-5-7/h1-6H,(H2,16,17,18)/b15-6+
InChIKeyHBOQFEVHCSZIDW-GIDUJCDVSA-N
XLogP2.47
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.47
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-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 3786458) is 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=N/c1ccccc1.
What is the InChIKey of 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is HBOQFEVHCSZIDW-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)9-8(10(18)17-16-9)6-15-7-4-2-1-3-5-7/h1-6H,(H2,16,17,18)/b15-6+.
What are the key properties of 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 255.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3786458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).