methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate

C8H12N2O4 — CID 174442539

IUPACmethyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)CN1CCC(C(=O)OC)=N1
InChIInChI=1S/C8H12N2O4/c1-13-7(11)5-10-4-3-6(9-10)8(12)14-2/h3-5H2,1-2H3
InChIKeyJULXURSJEUNROT-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.61
Rot. Bonds3

About methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate

methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 174442539) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID174442539
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namemethyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)CN1CCC(C(=O)OC)=N1
InChIInChI=1S/C8H12N2O4/c1-13-7(11)5-10-4-3-6(9-10)8(12)14-2/h3-5H2,1-2H3
InChIKeyJULXURSJEUNROT-UHFFFAOYSA-N
XLogP-0.61
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate (CID 174442539) is methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate is COC(=O)CN1CCC(C(=O)OC)=N1.
What is the InChIKey of methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is JULXURSJEUNROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-13-7(11)5-10-4-3-6(9-10)8(12)14-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate?
methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-2-oxoethyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 174442539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).