ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate

C10H16N2O3 — CID 175713851

IUPACethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate
SMILESCCOC(=O)C(CC)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C10H16N2O3/c1-4-7(10(14)15-5-2)8-6(3)11-12-9(8)13/h7H,4-5H2,1-3H3,(H2,11,12,13)
InChIKeySFKOFQRFUDAKCO-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.07
Rot. Bonds4

About ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate

ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate (PubChem CID 175713851) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate
PubChem CID175713851
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate
SMILESCCOC(=O)C(CC)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C10H16N2O3/c1-4-7(10(14)15-5-2)8-6(3)11-12-9(8)13/h7H,4-5H2,1-3H3,(H2,11,12,13)
InChIKeySFKOFQRFUDAKCO-UHFFFAOYSA-N
XLogP1.07
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate?
The IUPAC name of ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate (CID 175713851) is ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate.
What is the SMILES notation for ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate?
The canonical SMILES for ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate is CCOC(=O)C(CC)c1c(C)[nH][nH]c1=O.
What is the InChIKey of ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate?
The InChIKey is SFKOFQRFUDAKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-7(10(14)15-5-2)8-6(3)11-12-9(8)13/h7H,4-5H2,1-3H3,(H2,11,12,13).
What are the key properties of ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate?
ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate has a molecular weight of 212.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate is sourced from PubChem (CID 175713851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).