tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate

C13H20N2O2 — CID 123742927

IUPACtert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C2CC2)c1C
InChIInChI=1S/C13H20N2O2/c1-8-9(2)14-15(11(8)10-6-7-10)12(16)17-13(3,4)5/h10H,6-7H2,1-5H3
InChIKeyDOLGVXNUCYBJPF-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.16
Rot. Bonds1

About tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate

tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate (PubChem CID 123742927) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate
PubChem CID123742927
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C2CC2)c1C
InChIInChI=1S/C13H20N2O2/c1-8-9(2)14-15(11(8)10-6-7-10)12(16)17-13(3,4)5/h10H,6-7H2,1-5H3
InChIKeyDOLGVXNUCYBJPF-UHFFFAOYSA-N
XLogP3.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-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 tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate (CID 123742927) is tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c(C2CC2)c1C.
What is the InChIKey of tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate?
The InChIKey is DOLGVXNUCYBJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8-9(2)14-15(11(8)10-6-7-10)12(16)17-13(3,4)5/h10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate?
tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-3,4-dimethylpyrazole-1-carboxylate is sourced from PubChem (CID 123742927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).