tert-butyl 2-(1-methylpyrazol-4-yl)acetate

C10H16N2O2 — CID 71758654

IUPACtert-butyl 2-(1-methylpyrazol-4-yl)acetate
SMILESCn1cc(CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)5-8-6-11-12(4)7-8/h6-7H,5H2,1-4H3
InChIKeyCHYJXIWXRRCCAG-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl 2-(1-methylpyrazol-4-yl)acetate

tert-butyl 2-(1-methylpyrazol-4-yl)acetate (PubChem CID 71758654) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 2-(1-methylpyrazol-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methylpyrazol-4-yl)acetate
PubChem CID71758654
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 2-(1-methylpyrazol-4-yl)acetate
SMILESCn1cc(CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)5-8-6-11-12(4)7-8/h6-7H,5H2,1-4H3
InChIKeyCHYJXIWXRRCCAG-UHFFFAOYSA-N
XLogP1.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methylpyrazol-4-yl)acetate?
The IUPAC name of tert-butyl 2-(1-methylpyrazol-4-yl)acetate (CID 71758654) is tert-butyl 2-(1-methylpyrazol-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-methylpyrazol-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-methylpyrazol-4-yl)acetate is Cn1cc(CC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 2-(1-methylpyrazol-4-yl)acetate?
The InChIKey is CHYJXIWXRRCCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)5-8-6-11-12(4)7-8/h6-7H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methylpyrazol-4-yl)acetate?
tert-butyl 2-(1-methylpyrazol-4-yl)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methylpyrazol-4-yl)acetate is sourced from PubChem (CID 71758654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).