ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate

C7H10N2O3 — CID 13020260

IUPACethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)cc1C
InChIInChI=1S/C7H10N2O3/c1-3-12-7(11)9-5(2)4-6(10)8-9/h4H,3H2,1-2H3,(H,8,10)
InChIKeyHZMROZGLMPOUEI-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.49
Rot. Bonds1

About ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate

ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate (PubChem CID 13020260) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate
PubChem CID13020260
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Nameethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)cc1C
InChIInChI=1S/C7H10N2O3/c1-3-12-7(11)9-5(2)4-6(10)8-9/h4H,3H2,1-2H3,(H,8,10)
InChIKeyHZMROZGLMPOUEI-UHFFFAOYSA-N
XLogP0.49
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate (CID 13020260) is ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate is CCOC(=O)n1[nH]c(=O)cc1C.
What is the InChIKey of ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate?
The InChIKey is HZMROZGLMPOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3-12-7(11)9-5(2)4-6(10)8-9/h4H,3H2,1-2H3,(H,8,10).
What are the key properties of ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate?
ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate has a molecular weight of 170.17 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 13020260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).