methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate

C12H16N2O4 — CID 166118015

IUPACmethyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate
SMILESC#CCOCCOCCn1nccc1C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-3-7-17-9-10-18-8-6-14-11(4-5-13-14)12(15)16-2/h1,4-5H,6-10H2,2H3
InChIKeyIJQIJCACCOLZJI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.34
Rot. Bonds8

About methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate

methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate (PubChem CID 166118015) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate
PubChem CID166118015
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate
SMILESC#CCOCCOCCn1nccc1C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-3-7-17-9-10-18-8-6-14-11(4-5-13-14)12(15)16-2/h1,4-5H,6-10H2,2H3
InChIKeyIJQIJCACCOLZJI-UHFFFAOYSA-N
XLogP0.34
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate (CID 166118015) is methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate is C#CCOCCOCCn1nccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate?
The InChIKey is IJQIJCACCOLZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-7-17-9-10-18-8-6-14-11(4-5-13-14)12(15)16-2/h1,4-5H,6-10H2,2H3.
What are the key properties of methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate?
methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 166118015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).