methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate

C11H16N2O4 — CID 25247464

IUPACmethyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)C(CC)n1ccc(C(=O)OC)n1
InChIInChI=1S/C11H16N2O4/c1-4-9(11(15)17-5-2)13-7-6-8(12-13)10(14)16-3/h6-7,9H,4-5H2,1-3H3
InChIKeyVFMNAGLGPSBVET-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.18
Rot. Bonds5

About methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate

methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate (PubChem CID 25247464) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate
PubChem CID25247464
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)C(CC)n1ccc(C(=O)OC)n1
InChIInChI=1S/C11H16N2O4/c1-4-9(11(15)17-5-2)13-7-6-8(12-13)10(14)16-3/h6-7,9H,4-5H2,1-3H3
InChIKeyVFMNAGLGPSBVET-UHFFFAOYSA-N
XLogP1.18
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate (CID 25247464) is methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate is CCOC(=O)C(CC)n1ccc(C(=O)OC)n1.
What is the InChIKey of methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate?
The InChIKey is VFMNAGLGPSBVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-9(11(15)17-5-2)13-7-6-8(12-13)10(14)16-3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate?
methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 25247464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).