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

C12H20N2O3 — CID 170435336

IUPACtert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCCc1cc(=O)n(CCC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2O3/c1-5-9-8-10(15)14(13-9)7-6-11(16)17-12(2,3)4/h8,13H,5-7H2,1-4H3
InChIKeyJHRZJTLHRBRGCK-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.47
Rot. Bonds4

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

tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate (PubChem CID 170435336) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
PubChem CID170435336
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCCc1cc(=O)n(CCC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2O3/c1-5-9-8-10(15)14(13-9)7-6-11(16)17-12(2,3)4/h8,13H,5-7H2,1-4H3
InChIKeyJHRZJTLHRBRGCK-UHFFFAOYSA-N
XLogP1.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetic acid
CID 4962216
tert-butyl N-[2-(5-hydroxy-1-methyl-1H-pyrazol-3-yl)ethyl]carbamate
CID 123484600
tert-butyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate
CID 138602583
2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
CID 170618203
methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate
CID 176947998
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 7128999
2-(2-ethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83876374
2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one
CID 83879900
3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
CID 84718830
3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid
CID 84720989
3-[5-(2-methylpropyl)-3-oxo-1H-pyrazol-2-yl]propanoic acid
CID 84723415
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
CID 112713991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate (CID 170435336) is tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate is CCc1cc(=O)n(CCC(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The InChIKey is JHRZJTLHRBRGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-9-8-10(15)14(13-9)7-6-11(16)17-12(2,3)4/h8,13H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate has a molecular weight of 240.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate is sourced from PubChem (CID 170435336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).