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

C8H12N2O3 — CID 165353008

IUPAC2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H12N2O3/c1-5-7(8(12)10-9-5)3-4-13-6(2)11/h3-4H2,1-2H3,(H2,9,10,12)
InChIKeyYLGLJYHTTAAUIM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.12
Rot. Bonds3

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

2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate (PubChem CID 165353008) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate
PubChem CID165353008
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H12N2O3/c1-5-7(8(12)10-9-5)3-4-13-6(2)11/h3-4H2,1-2H3,(H2,9,10,12)
InChIKeyYLGLJYHTTAAUIM-UHFFFAOYSA-N
XLogP0.12
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 2763688
(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-YL)acetic acid
CID 2069027
Ethyl 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 12197969
Ethyl 3-(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)propanoate
CID 54090984
Tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
CID 67890653
2-(4-Ethyl-5-oxo-1,2-dihydropyrazol-3-yl)ethyl carbamate
CID 69216275
ethyl 2-(2,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 91096612
1,2,4,5,7,8-Hexahydrooxepino[4,5-c]pyrazol-3-one
CID 117274344
Carbon dioxide;4,5-diethyl-1,2-dihydropyrazol-3-one
CID 161190422
Ethyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)butanoate
CID 175713851
4-(2-Methoxyethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 176197598
2-(3-Methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
CID 2069026

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate?
The IUPAC name of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate (CID 165353008) is 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate.
What is the SMILES notation for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate?
The canonical SMILES for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate is CC(=O)OCCc1c(C)[nH][nH]c1=O.
What is the InChIKey of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate?
The InChIKey is YLGLJYHTTAAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5-7(8(12)10-9-5)3-4-13-6(2)11/h3-4H2,1-2H3,(H2,9,10,12).
What are the key properties of 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate?
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate has a molecular weight of 184.19 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)ethyl acetate is sourced from PubChem (CID 165353008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).