ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate

C7H10N2O3 — CID 73325301

IUPACethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C=NNC1=O
InChIInChI=1S/C7H10N2O3/c1-2-12-6(10)3-5-4-8-9-7(5)11/h4-5H,2-3H2,1H3,(H,9,11)
InChIKeySLZYRWJSPNTJQO-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.33
Rot. Bonds3

About ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate

ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate (PubChem CID 73325301) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate
PubChem CID73325301
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Nameethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C=NNC1=O
InChIInChI=1S/C7H10N2O3/c1-2-12-6(10)3-5-4-8-9-7(5)11/h4-5H,2-3H2,1H3,(H,9,11)
InChIKeySLZYRWJSPNTJQO-UHFFFAOYSA-N
XLogP-0.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]-4-oxobutanoate
CID 134857208
ethyl 6-oxo-4,5-dihydro-1H-pyridazine-4-carboxylate
CID 117988909
Ethyl 2-(3-bromo-5-oxo-1,4-dihydropyrazol-4-yl)acetate
CID 168801215
Ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate
CID 13017365
Methyl 4-methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 13017368
2-(5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
CID 78413458

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate (CID 73325301) is ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate is CCOC(=O)CC1C=NNC1=O.
What is the InChIKey of ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The InChIKey is SLZYRWJSPNTJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-2-12-6(10)3-5-4-8-9-7(5)11/h4-5H,2-3H2,1H3,(H,9,11).
What are the key properties of ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate?
ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate has a molecular weight of 170.17 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-oxo-1,4-dihydropyrazol-4-yl)acetate is sourced from PubChem (CID 73325301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).