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

C17H12F3N3O — CID 1487900

IUPAC5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-6-8-13(9-7-12)21-10-14-15(22-23-16(14)24)11-4-2-1-3-5-11/h1-10H,(H2,22,23,24)/b21-10+
InChIKeyXQAIXLLSPGQYNJ-UFFVCSGVSA-N
MW331.30 g/mol
LogP4.14
Rot. Bonds3

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

5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 1487900) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID1487900
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-6-8-13(9-7-12)21-10-14-15(22-23-16(14)24)11-4-2-1-3-5-11/h1-10H,(H2,22,23,24)/b21-10+
InChIKeyXQAIXLLSPGQYNJ-UFFVCSGVSA-N
XLogP4.14
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 54.14
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 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one (CID 1487900) is 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccccc2)c1/C=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is XQAIXLLSPGQYNJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H12F3N3O/c18-17(19,20)12-6-8-13(9-7-12)21-10-14-15(22-23-16(14)24)11-4-2-1-3-5-11/h1-10H,(H2,22,23,24)/b21-10+.
What are the key properties of 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one?
5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 331.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1487900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).