ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate

C9H14N2O3 — CID 69314484

IUPACethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH]n1C
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)5-4-7-6-8(12)10-11(7)2/h6H,3-5H2,1-2H3,(H,10,12)
InChIKeyHNYNSZGRUZNEFZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.21
Rot. Bonds4

About ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate

ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate (PubChem CID 69314484) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate
PubChem CID69314484
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH]n1C
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)5-4-7-6-8(12)10-11(7)2/h6H,3-5H2,1-2H3,(H,10,12)
InChIKeyHNYNSZGRUZNEFZ-UHFFFAOYSA-N
XLogP0.21
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)propanoate
CID 54090984
ethyl 3-(3-hydroxy-1-isopropyl-1H-pyrazol-5-yl)propanoate
CID 57438551
ethyl 3-(1-cyclohexyl-3-hydroxy-1H-pyrazol-5-yl)propanoate
CID 69316383
ethyl 3-(1-ethyl-3-hydroxy-1H-pyrazol-5-yl)propanoate
CID 69318719
ethyl 3-(3-hydroxy-1-isobutyl-1H-pyrazol-5-yl)propanoate
CID 69318904
ethyl 2-(2,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 91096612
ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate
CID 91430168
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846163
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83846166
2-methyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846890
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846891
2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83847832

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate (CID 69314484) is ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate is CCOC(=O)CCc1cc(=O)[nH]n1C.
What is the InChIKey of ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate?
The InChIKey is HNYNSZGRUZNEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-14-9(13)5-4-7-6-8(12)10-11(7)2/h6H,3-5H2,1-2H3,(H,10,12).
What are the key properties of ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate?
ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate has a molecular weight of 198.22 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoate is sourced from PubChem (CID 69314484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).