butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate

C13H13F3N2O3 — CID 151001047

IUPACbutyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1cc(-c2ccoc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N2O3/c1-2-3-5-21-12(19)18-7-10(9-4-6-20-8-9)11(17-18)13(14,15)16/h4,6-8H,2-3,5H2,1H3
InChIKeyLUCKTUCZTSZBMB-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.95
Rot. Bonds4

About butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate

butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate (PubChem CID 151001047) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate
PubChem CID151001047
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Namebutyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1cc(-c2ccoc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N2O3/c1-2-3-5-21-12(19)18-7-10(9-4-6-20-8-9)11(17-18)13(14,15)16/h4,6-8H,2-3,5H2,1H3
InChIKeyLUCKTUCZTSZBMB-UHFFFAOYSA-N
XLogP3.95
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-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 butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate (CID 151001047) is butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate is CCCCOC(=O)n1cc(-c2ccoc2)c(C(F)(F)F)n1.
What is the InChIKey of butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
The InChIKey is LUCKTUCZTSZBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-3-5-21-12(19)18-7-10(9-4-6-20-8-9)11(17-18)13(14,15)16/h4,6-8H,2-3,5H2,1H3.
What are the key properties of butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate?
butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(furan-3-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 151001047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).