ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate

C9H14N2O3 — CID 116792106

IUPACethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
SMILESCCOC(=O)CCOc1cnn(C)c1
InChIInChI=1S/C9H14N2O3/c1-3-13-9(12)4-5-14-8-6-10-11(2)7-8/h6-7H,3-5H2,1-2H3
InChIKeyBTAQJKZVDCSAIY-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.75
Rot. Bonds5

About ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate

ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate (PubChem CID 116792106) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
PubChem CID116792106
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
SMILESCCOC(=O)CCOc1cnn(C)c1
InChIInChI=1S/C9H14N2O3/c1-3-13-9(12)4-5-14-8-6-10-11(2)7-8/h6-7H,3-5H2,1-2H3
InChIKeyBTAQJKZVDCSAIY-UHFFFAOYSA-N
XLogP0.75
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate?
The IUPAC name of ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate (CID 116792106) is ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate.
What is the SMILES notation for ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate?
The canonical SMILES for ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate is CCOC(=O)CCOc1cnn(C)c1.
What is the InChIKey of ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate?
The InChIKey is BTAQJKZVDCSAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-13-9(12)4-5-14-8-6-10-11(2)7-8/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate?
ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate has a molecular weight of 198.22 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate is sourced from PubChem (CID 116792106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).