tert-butyl 2-(1H-pyrazol-4-yl)acetate

C9H14N2O2 — CID 121231573

IUPACtert-butyl 2-(1H-pyrazol-4-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cn[nH]c1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)4-7-5-10-11-6-7/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyLPYGNHIISKWWRT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.29
Rot. Bonds2

About tert-butyl 2-(1H-pyrazol-4-yl)acetate

tert-butyl 2-(1H-pyrazol-4-yl)acetate (PubChem CID 121231573) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is tert-butyl 2-(1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1H-pyrazol-4-yl)acetate
PubChem CID121231573
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nametert-butyl 2-(1H-pyrazol-4-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1cn[nH]c1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)4-7-5-10-11-6-7/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyLPYGNHIISKWWRT-UHFFFAOYSA-N
XLogP1.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(1H-pyrazol-4-yl)acetate 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 2-(1H-pyrazol-4-yl)acetate?
The IUPAC name of tert-butyl 2-(1H-pyrazol-4-yl)acetate (CID 121231573) is tert-butyl 2-(1H-pyrazol-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1H-pyrazol-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(1H-pyrazol-4-yl)acetate is CC(C)(C)OC(=O)Cc1cn[nH]c1.
What is the InChIKey of tert-butyl 2-(1H-pyrazol-4-yl)acetate?
The InChIKey is LPYGNHIISKWWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)4-7-5-10-11-6-7/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl 2-(1H-pyrazol-4-yl)acetate?
tert-butyl 2-(1H-pyrazol-4-yl)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 121231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).