methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate

C8H10N2O3 — CID 164718842

IUPACmethyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(CC=O)nn1C
InChIInChI=1S/C8H10N2O3/c1-10-7(8(12)13-2)5-6(9-10)3-4-11/h4-5H,3H2,1-2H3
InChIKeyWBWFYGHQNGXXED-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.05
Rot. Bonds3

About methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate

methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate (PubChem CID 164718842) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate
PubChem CID164718842
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Namemethyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(CC=O)nn1C
InChIInChI=1S/C8H10N2O3/c1-10-7(8(12)13-2)5-6(9-10)3-4-11/h4-5H,3H2,1-2H3
InChIKeyWBWFYGHQNGXXED-UHFFFAOYSA-N
XLogP-0.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
CID 66120943
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 83834748
methyl 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylate
CID 146278831
methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate
CID 132538834
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methoxyethanone
CID 105115019
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
methyl 1-methyl-3-[(2-phenylcyclopentanecarbonyl)oxymethyl]pyrazole-5-carboxylate
CID 166296108
1-[3-(methoxymethyl)-1-methylpyrazol-5-yl]-2-methylpropan-1-one
CID 170286805
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
N-(cyanomethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122287
methyl 3-[(5-ethenyl-1H-pyrazol-3-yl)amino]-1-methylpyrazole-5-carboxylate
CID 178102891

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate (CID 164718842) is methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate is COC(=O)c1cc(CC=O)nn1C.
What is the InChIKey of methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate?
The InChIKey is WBWFYGHQNGXXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-10-7(8(12)13-2)5-6(9-10)3-4-11/h4-5H,3H2,1-2H3.
What are the key properties of methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate?
methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate has a molecular weight of 182.18 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 164718842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).