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

C18H14F3N3O — CID 1487866

IUPAC5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)14-8-4-5-12(9-14)10-22-11-15-16(23-24-17(15)25)13-6-2-1-3-7-13/h1-9,11H,10H2,(H2,23,24,25)/b22-11+
InChIKeyUOTVJOWAFMOMEK-SSDVNMTOSA-N
MW345.32 g/mol
LogP4.01
Rot. Bonds4

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

5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 1487866) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID1487866
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2)c1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)14-8-4-5-12(9-14)10-22-11-15-16(23-24-17(15)25)13-6-2-1-3-7-13/h1-9,11H,10H2,(H2,23,24,25)/b22-11+
InChIKeyUOTVJOWAFMOMEK-SSDVNMTOSA-N
XLogP4.01
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.01
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-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (CID 1487866) is 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccccc2)c1/C=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is UOTVJOWAFMOMEK-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H14F3N3O/c19-18(20,21)14-8-4-5-12(9-14)10-22-11-15-16(23-24-17(15)25)13-6-2-1-3-7-13/h1-9,11H,10H2,(H2,23,24,25)/b22-11+.
What are the key properties of 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 345.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 1487866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).