methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate

C9H12N2O4 — CID 19576815

IUPACmethyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)Cn1nccc1C(=O)OC
InChIInChI=1S/C9H12N2O4/c1-3-15-8(12)6-11-7(4-5-10-11)9(13)14-2/h4-5H,3,6H2,1-2H3
InChIKeyNDUKCFDUVAAYLX-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.23
Rot. Bonds4

About methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate

methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate (PubChem CID 19576815) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
PubChem CID19576815
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)Cn1nccc1C(=O)OC
InChIInChI=1S/C9H12N2O4/c1-3-15-8(12)6-11-7(4-5-10-11)9(13)14-2/h4-5H,3,6H2,1-2H3
InChIKeyNDUKCFDUVAAYLX-UHFFFAOYSA-N
XLogP0.23
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate (CID 19576815) is methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate is CCOC(=O)Cn1nccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
The InChIKey is NDUKCFDUVAAYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-15-8(12)6-11-7(4-5-10-11)9(13)14-2/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 19576815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).