[iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate

C13H10BF3IN3O2 — CID 142060146

IUPAC[iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCB(I)OC(=O)C1CC(C(F)(F)F)=NN1c1cccc(C#N)c1
InChIInChI=1S/C13H10BF3IN3O2/c1-14(18)23-12(22)10-6-11(13(15,16)17)20-21(10)9-4-2-3-8(5-9)7-19/h2-5,10H,6H2,1H3
InChIKeySJQMMRHDAZFOFC-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.15
Rot. Bonds3

About [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate

[iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate (PubChem CID 142060146) has the molecular formula C13H10BF3IN3O2 and a molecular weight of 434.95 g/mol. Its IUPAC name is [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Name[iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
PubChem CID142060146
Molecular FormulaC13H10BF3IN3O2
Molecular Weight434.95 g/mol
Exact Mass434.99
IUPAC Name[iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCB(I)OC(=O)C1CC(C(F)(F)F)=NN1c1cccc(C#N)c1
InChIInChI=1S/C13H10BF3IN3O2/c1-14(18)23-12(22)10-6-11(13(15,16)17)20-21(10)9-4-2-3-8(5-9)7-19/h2-5,10H,6H2,1H3
InChIKeySJQMMRHDAZFOFC-UHFFFAOYSA-N
XLogP3.15
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate 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 [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate (CID 142060146) is [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate is CB(I)OC(=O)C1CC(C(F)(F)F)=NN1c1cccc(C#N)c1.
What is the InChIKey of [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is SJQMMRHDAZFOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF3IN3O2/c1-14(18)23-12(22)10-6-11(13(15,16)17)20-21(10)9-4-2-3-8(5-9)7-19/h2-5,10H,6H2,1H3.
What are the key properties of [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
[iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 434.95 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [iodo(methyl)boranyl] 2-(3-cyanophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 142060146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).