ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate

C12H20N2O3 — CID 69318904

IUPACethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH]n1CC(C)C
InChIInChI=1S/C12H20N2O3/c1-4-17-12(16)6-5-10-7-11(15)13-14(10)8-9(2)3/h7,9H,4-6,8H2,1-3H3,(H,13,15)
InChIKeyKYGXIZAHFDQGAR-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.33
Rot. Bonds6

About ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate

ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate (PubChem CID 69318904) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate
PubChem CID69318904
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH]n1CC(C)C
InChIInChI=1S/C12H20N2O3/c1-4-17-12(16)6-5-10-7-11(15)13-14(10)8-9(2)3/h7,9H,4-6,8H2,1-3H3,(H,13,15)
InChIKeyKYGXIZAHFDQGAR-UHFFFAOYSA-N
XLogP1.33
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.33
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-(3-hydroxy-1-methyl-1H-pyrazol-5-yl)propanoate
CID 69314484
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-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate
CID 91430168
2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
CID 170618203
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
(3-Hydroxy-5-methyl-1-propyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053561
(1-Allyl-3-hydroxy-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053562
(3-Hydroxy-1-isobutyl-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053563

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate (CID 69318904) is ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate is CCOC(=O)CCc1cc(=O)[nH]n1CC(C)C.
What is the InChIKey of ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate?
The InChIKey is KYGXIZAHFDQGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-17-12(16)6-5-10-7-11(15)13-14(10)8-9(2)3/h7,9H,4-6,8H2,1-3H3,(H,13,15).
What are the key properties of ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate?
ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate has a molecular weight of 240.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-methylpropyl)-5-oxo-1H-pyrazol-3-yl]propanoate is sourced from PubChem (CID 69318904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).