2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate

C13H22N2O2 — CID 126764031

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCn1nc(C)cc1C
InChIInChI=1S/C13H22N2O2/c1-6-13(4,5)12(16)17-8-7-15-11(3)9-10(2)14-15/h9H,6-8H2,1-5H3
InChIKeyGPRJHJYYUNEDPT-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.48
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate

2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 126764031) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate
PubChem CID126764031
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCn1nc(C)cc1C
InChIInChI=1S/C13H22N2O2/c1-6-13(4,5)12(16)17-8-7-15-11(3)9-10(2)14-15/h9H,6-8H2,1-5H3
InChIKeyGPRJHJYYUNEDPT-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate
CID 134460631
1-(2-ethoxyethyl)-3,5-dimethylpyrazole
CID 15154386
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 115737982
2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
CID 59095461
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
CID 86827232
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 47069500
cis-2-(3,5-dimethylpyrazol-1-yl)ethyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 940136
2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 51083377
3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 63811735
3-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethoxy)propanamide
CID 79675653
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
2-(3,5-dimethylpyrazol-1-yl)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 75441860

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate (CID 126764031) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCn1nc(C)cc1C.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is GPRJHJYYUNEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-6-13(4,5)12(16)17-8-7-15-11(3)9-10(2)14-15/h9H,6-8H2,1-5H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 238.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 126764031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).