ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate

C10H16N2O3 — CID 138584446

IUPACethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)[nH]n1C(C)C
InChIInChI=1S/C10H16N2O3/c1-5-15-10(14)8-7(4)9(13)11-12(8)6(2)3/h6H,5H2,1-4H3,(H,11,13)
InChIKeyAFBUTOWSCLSREK-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.24
Rot. Bonds3

About ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate

ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate (PubChem CID 138584446) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate
PubChem CID138584446
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)[nH]n1C(C)C
InChIInChI=1S/C10H16N2O3/c1-5-15-10(14)8-7(4)9(13)11-12(8)6(2)3/h6H,5H2,1-4H3,(H,11,13)
InChIKeyAFBUTOWSCLSREK-UHFFFAOYSA-N
XLogP1.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate (CID 138584446) is ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate is CCOC(=O)c1c(C)c(=O)[nH]n1C(C)C.
What is the InChIKey of ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate?
The InChIKey is AFBUTOWSCLSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-5-15-10(14)8-7(4)9(13)11-12(8)6(2)3/h6H,5H2,1-4H3,(H,11,13).
What are the key properties of ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate?
ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 138584446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).