ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate

C6H8N2O3 — CID 12847993

IUPACethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h3H,2H2,1H3,(H2,7,8,9)
InChIKeyFGCPAXRNQIOISG-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.12
Rot. Bonds2

About ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate

ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate (PubChem CID 12847993) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
PubChem CID12847993
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Nameethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h3H,2H2,1H3,(H2,7,8,9)
InChIKeyFGCPAXRNQIOISG-UHFFFAOYSA-N
XLogP-0.12
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 334058
5-Hydroxy-1H-pyrazole-3-carboxylic acid methyl ester
CID 6957297
Methyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 304501
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 5-Hydroxy-4-methylpyrazole-3-carboxylate
CID 13010360
Methyl pyrazoline-3-carboxylate
CID 129786797
Ethyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 639724
5-Hydroxy-3-methoxymethylpyrazol
CID 819709
N-acetylaminodehydroalanine methyl ester
CID 129717024
4-Hydrazinylfuran-2(5H)-one
CID 13814935
(E)-2-Hydrazino-but-2-enedioic acid dimethyl ester
CID 55298578

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate (CID 12847993) is ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate is CCOC(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
The InChIKey is FGCPAXRNQIOISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h3H,2H2,1H3,(H2,7,8,9).
What are the key properties of ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate?
ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate has a molecular weight of 156.14 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1,2-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 12847993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).