ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate

C16H26N2O3 — CID 166507375

IUPACethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCOC2(C)C)n1
InChIInChI=1S/C16H26N2O3/c1-7-20-14(19)11-10-13(15(2,3)4)18(17-11)12-8-9-21-16(12,5)6/h10,12H,7-9H2,1-6H3
InChIKeyBASAAHGJKCHPMM-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.10
Rot. Bonds3

About ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate

ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate (PubChem CID 166507375) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate
PubChem CID166507375
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCOC2(C)C)n1
InChIInChI=1S/C16H26N2O3/c1-7-20-14(19)11-10-13(15(2,3)4)18(17-11)12-8-9-21-16(12,5)6/h10,12H,7-9H2,1-6H3
InChIKeyBASAAHGJKCHPMM-UHFFFAOYSA-N
XLogP3.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46097768
ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate
CID 46097691
ethyl 5-amino-1-(oxolan-3-yl)pyrazole-3-carboxylate
CID 112707165
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
5-tert-butyl-3-methyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazole
CID 168830707
[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
CID 175577969
ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46096692
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
CID 143116712

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate (CID 166507375) is ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(C2CCOC2(C)C)n1.
What is the InChIKey of ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate?
The InChIKey is BASAAHGJKCHPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-7-20-14(19)11-10-13(15(2,3)4)18(17-11)12-8-9-21-16(12,5)6/h10,12H,7-9H2,1-6H3.
What are the key properties of ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 166507375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).