ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate

C17H22N2O2 — CID 14175132

IUPACethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)nc1-c1ccc(C)cc1
InChIInChI=1S/C17H22N2O2/c1-6-21-16(20)14-11-19(17(3,4)5)18-15(14)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3
InChIKeyJNODJYHRFAFMBL-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.79
Rot. Bonds3

About ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate

ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate (PubChem CID 14175132) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate
PubChem CID14175132
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)nc1-c1ccc(C)cc1
InChIInChI=1S/C17H22N2O2/c1-6-21-16(20)14-11-19(17(3,4)5)18-15(14)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3
InChIKeyJNODJYHRFAFMBL-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-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 ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate (CID 14175132) is ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(C(C)(C)C)nc1-c1ccc(C)cc1.
What is the InChIKey of ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is JNODJYHRFAFMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-6-21-16(20)14-11-19(17(3,4)5)18-15(14)13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate?
ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14175132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).