butyl 2-(3-tert-butylpyrazol-1-yl)acetate

C13H22N2O2 — CID 121265918

IUPACbutyl 2-(3-tert-butylpyrazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1ccc(C(C)(C)C)n1
InChIInChI=1S/C13H22N2O2/c1-5-6-9-17-12(16)10-15-8-7-11(14-15)13(2,3)4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyJKNXXGJINZZTCY-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.52
Rot. Bonds5

About butyl 2-(3-tert-butylpyrazol-1-yl)acetate

butyl 2-(3-tert-butylpyrazol-1-yl)acetate (PubChem CID 121265918) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is butyl 2-(3-tert-butylpyrazol-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-tert-butylpyrazol-1-yl)acetate
PubChem CID121265918
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namebutyl 2-(3-tert-butylpyrazol-1-yl)acetate
SMILESCCCCOC(=O)Cn1ccc(C(C)(C)C)n1
InChIInChI=1S/C13H22N2O2/c1-5-6-9-17-12(16)10-15-8-7-11(14-15)13(2,3)4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyJKNXXGJINZZTCY-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-tert-butylpyrazol-1-yl)acetate?
The IUPAC name of butyl 2-(3-tert-butylpyrazol-1-yl)acetate (CID 121265918) is butyl 2-(3-tert-butylpyrazol-1-yl)acetate.
What is the SMILES notation for butyl 2-(3-tert-butylpyrazol-1-yl)acetate?
The canonical SMILES for butyl 2-(3-tert-butylpyrazol-1-yl)acetate is CCCCOC(=O)Cn1ccc(C(C)(C)C)n1.
What is the InChIKey of butyl 2-(3-tert-butylpyrazol-1-yl)acetate?
The InChIKey is JKNXXGJINZZTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-6-9-17-12(16)10-15-8-7-11(14-15)13(2,3)4/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of butyl 2-(3-tert-butylpyrazol-1-yl)acetate?
butyl 2-(3-tert-butylpyrazol-1-yl)acetate has a molecular weight of 238.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-tert-butylpyrazol-1-yl)acetate is sourced from PubChem (CID 121265918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).