2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate

C9H14N2O3 — CID 91170517

IUPAC2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
SMILESCC(=O)OCCn1[nH]c(C)c(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-6-7(2)10-11(9(6)13)4-5-14-8(3)12/h10H,4-5H2,1-3H3
InChIKeyTWVKQFDKJGOEEI-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.36
Rot. Bonds3

About 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate

2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate (PubChem CID 91170517) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
PubChem CID91170517
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
SMILESCC(=O)OCCn1[nH]c(C)c(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-6-7(2)10-11(9(6)13)4-5-14-8(3)12/h10H,4-5H2,1-3H3
InChIKeyTWVKQFDKJGOEEI-UHFFFAOYSA-N
XLogP0.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
ethyl 2-(4-fluoro-5-methyl-3-oxo-1H-pyrazol-2-yl)acetate
CID 123567145
ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
CID 66022764
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 20295815
ethyl 5-hydroxy-1,4-dimethyl-1H-pyrazole-3-carboxylate
CID 68350057
2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl 2-methylprop-2-enoate
CID 91027103
2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl prop-2-enoate
CID 91449118
N-[[2-(2-methoxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 121368089
N-[[2-(2-methoxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]acetamide
CID 121371033
N-[[2-(2-methoxyethyl)-3-methyl-5-oxo-1H-pyrazol-4-yl]methyl]acetamide
CID 121371090
ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate
CID 138585003
methanamine;N-[[2-(2-methoxyethyl)-3-methyl-5-oxo-1H-pyrazol-4-yl]methyl]acetamide
CID 144778806

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
The IUPAC name of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate (CID 91170517) is 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate.
What is the SMILES notation for 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
The canonical SMILES for 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate is CC(=O)OCCn1[nH]c(C)c(C)c1=O.
What is the InChIKey of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
The InChIKey is TWVKQFDKJGOEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6-7(2)10-11(9(6)13)4-5-14-8(3)12/h10H,4-5H2,1-3H3.
What are the key properties of 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate has a molecular weight of 198.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate is sourced from PubChem (CID 91170517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).