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

C12H10F3N3O — CID 2766380

IUPAC4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)10-3-1-2-8(4-10)5-16-6-9-7-17-18-11(9)19/h1-4,6-7H,5H2,(H2,17,18,19)/b16-6+
InChIKeyKMOAFMKDTIOQOH-OMCISZLKSA-N
MW269.23 g/mol
LogP2.34
Rot. Bonds3

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

4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 2766380) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID2766380
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)10-3-1-2-8(4-10)5-16-6-9-7-17-18-11(9)19/h1-4,6-7H,5H2,(H2,17,18,19)/b16-6+
InChIKeyKMOAFMKDTIOQOH-OMCISZLKSA-N
XLogP2.34
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one (CID 2766380) is 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1/C=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is KMOAFMKDTIOQOH-OMCISZLKSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)10-3-1-2-8(4-10)5-16-6-9-7-17-18-11(9)19/h1-4,6-7H,5H2,(H2,17,18,19)/b16-6+.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one?
4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 269.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2766380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).