methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate

C9H14N2O2 — CID 153333099

IUPACmethyl 2-(4-propan-2-ylpyrazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(C(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)8-4-10-11(5-8)6-9(12)13-3/h4-5,7H,6H2,1-3H3
InChIKeyHDELMZDEPHHSFD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.18
Rot. Bonds3

About methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate

methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate (PubChem CID 153333099) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-propan-2-ylpyrazol-1-yl)acetate
PubChem CID153333099
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 2-(4-propan-2-ylpyrazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(C(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7(2)8-4-10-11(5-8)6-9(12)13-3/h4-5,7H,6H2,1-3H3
InChIKeyHDELMZDEPHHSFD-UHFFFAOYSA-N
XLogP1.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate (CID 153333099) is methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate is COC(=O)Cn1cc(C(C)C)cn1.
What is the InChIKey of methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate?
The InChIKey is HDELMZDEPHHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)8-4-10-11(5-8)6-9(12)13-3/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate?
methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate is sourced from PubChem (CID 153333099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).