ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate

C9H14N2O3 — CID 46942337

IUPACethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C9H14N2O3/c1-4-14-9(13)7-5-8(12)11(10-7)6(2)3/h5-6,10H,4H2,1-3H3
InChIKeyVRKREWITIKPZPL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.93
Rot. Bonds3

About ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate

ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate (PubChem CID 46942337) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate
PubChem CID46942337
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C9H14N2O3/c1-4-14-9(13)7-5-8(12)11(10-7)6(2)3/h5-6,10H,4H2,1-3H3
InChIKeyVRKREWITIKPZPL-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 334058
ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
Ethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12492952
ethyl 1-ethyl-3-hydroxy-1H-pyrazole-5-carboxylate
CID 75409812
ethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 53654179
ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 118141423
ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
CID 118141473
ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 123279708
methyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 168175670
methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 172557974
methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 175566014
Ethyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 639724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate (CID 46942337) is ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(C(C)C)[nH]1.
What is the InChIKey of ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
The InChIKey is VRKREWITIKPZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-14-9(13)7-5-8(12)11(10-7)6(2)3/h5-6,10H,4H2,1-3H3.
What are the key properties of ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate?
ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46942337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).