methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate

C9H12N2O3 — CID 112616484

IUPACmethyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate
SMILESCCn1cc(C(=O)C(=O)OC)c(C)n1
InChIInChI=1S/C9H12N2O3/c1-4-11-5-7(6(2)10-11)8(12)9(13)14-3/h5H,4H2,1-3H3
InChIKeyOCLRMKIPLJRGIC-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.57
Rot. Bonds3

About methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate

methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate (PubChem CID 112616484) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate
PubChem CID112616484
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate
SMILESCCn1cc(C(=O)C(=O)OC)c(C)n1
InChIInChI=1S/C9H12N2O3/c1-4-11-5-7(6(2)10-11)8(12)9(13)14-3/h5H,4H2,1-3H3
InChIKeyOCLRMKIPLJRGIC-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methylpyrazole-4-carbohydrazide
CID 46318394
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 19585914
methyl 1-ethyl-3-methylpyrazole-4-carboxylate;methyl 1-ethyl-5-methylpyrazole-4-carboxylate
CID 158388301
1-ethyl-3,4-dimethylpyrazole
CID 23556587
dimethyl 5-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 19474183
N-(4-acetylphenyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474225
N-[3-(dimethylamino)propyl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474292
(1-ethyl-3-methylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 82509456
1-ethyl-N-(3-methoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 19474230
1-ethyl-N-[2-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 20836792
1-ethyl-N-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 4157405

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate (CID 112616484) is methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate is CCn1cc(C(=O)C(=O)OC)c(C)n1.
What is the InChIKey of methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is OCLRMKIPLJRGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-4-11-5-7(6(2)10-11)8(12)9(13)14-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate?
methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 196.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 112616484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).