methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate

C9H12N2O3 — CID 65198194

IUPACmethyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1cnn(C)c1
InChIInChI=1S/C9H12N2O3/c1-6(9(13)14-3)8(12)7-4-10-11(2)5-7/h4-6H,1-3H3
InChIKeyAVOPEYQVWNQUCC-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.41
Rot. Bonds3

About methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate

methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate (PubChem CID 65198194) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate
PubChem CID65198194
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1cnn(C)c1
InChIInChI=1S/C9H12N2O3/c1-6(9(13)14-3)8(12)7-4-10-11(2)5-7/h4-6H,1-3H3
InChIKeyAVOPEYQVWNQUCC-UHFFFAOYSA-N
XLogP0.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82595197
2-methoxy-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116707258
4-amino-2-methyl-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116594802
1-methyl-N-propan-2-ylpyrazole-4-carboxamide;molecular hydrogen
CID 169175366
methyl 2-hydroxy-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 103879149
methyl 2-methyl-3-[(1-methylpyrazol-4-yl)amino]butanoate
CID 79778645
2-amino-1-(1-methylpyrazol-4-yl)-2-phenylethanone
CID 116551131
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
1-methylpyrazole-4-carboxylate
CID 6979031
N,1-dimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 131067296
methyl 2-(1-methylpyrazol-4-yl)butanoate
CID 62395222
N-(2-methoxyethyl)-1-methylpyrazole-4-carboxamide
CID 19474676

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate (CID 65198194) is methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate is COC(=O)C(C)C(=O)c1cnn(C)c1.
What is the InChIKey of methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate?
The InChIKey is AVOPEYQVWNQUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(9(13)14-3)8(12)7-4-10-11(2)5-7/h4-6H,1-3H3.
What are the key properties of methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate?
methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate has a molecular weight of 196.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(1-methylpyrazol-4-yl)-3-oxopropanoate is sourced from PubChem (CID 65198194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).