[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate

C13H13F3N4O2 — CID 174563657

IUPAC[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate
SMILESCc1n[nH]c(C)c1CC(OC=O)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C13H13F3N4O2/c1-7-9(8(2)18-17-7)5-11(22-6-21)10-3-4-12(20-19-10)13(14,15)16/h3-4,6,11H,5H2,1-2H3,(H,17,18)
InChIKeyAHRXTNWVQDNSJG-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.29
Rot. Bonds5

About [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate

[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate (PubChem CID 174563657) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate.

Molecular Properties

Compound Name[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate
PubChem CID174563657
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate
SMILESCc1n[nH]c(C)c1CC(OC=O)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C13H13F3N4O2/c1-7-9(8(2)18-17-7)5-11(22-6-21)10-3-4-12(20-19-10)13(14,15)16/h3-4,6,11H,5H2,1-2H3,(H,17,18)
InChIKeyAHRXTNWVQDNSJG-UHFFFAOYSA-N
XLogP2.29
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate 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 [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate?
The IUPAC name of [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate (CID 174563657) is [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate.
What is the SMILES notation for [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate?
The canonical SMILES for [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate is Cc1n[nH]c(C)c1CC(OC=O)c1ccc(C(F)(F)F)nn1.
What is the InChIKey of [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate?
The InChIKey is AHRXTNWVQDNSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-7-9(8(2)18-17-7)5-11(22-6-21)10-3-4-12(20-19-10)13(14,15)16/h3-4,6,11H,5H2,1-2H3,(H,17,18).
What are the key properties of [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate?
[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate has a molecular weight of 314.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl] formate is sourced from PubChem (CID 174563657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).