ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate

C12H17N3O4 — CID 110600659

IUPACethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(=O)[nH][nH]2)CC1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)8-3-5-15(6-4-8)11(17)9-7-10(16)14-13-9/h7-8H,2-6H2,1H3,(H2,13,14,16)
InChIKeyOMOBATNZSGREHU-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.12
Rot. Bonds3

About ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 110600659) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID110600659
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(=O)[nH][nH]2)CC1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)8-3-5-15(6-4-8)11(17)9-7-10(16)14-13-9/h7-8H,2-6H2,1H3,(H2,13,14,16)
InChIKeyOMOBATNZSGREHU-UHFFFAOYSA-N
XLogP0.12
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylate
CID 43404797
Ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-3-carboxylate
CID 110600680

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate (CID 110600659) is ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(=O)[nH][nH]2)CC1.
What is the InChIKey of ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is OMOBATNZSGREHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-12(18)8-3-5-15(6-4-8)11(17)9-7-10(16)14-13-9/h7-8H,2-6H2,1H3,(H2,13,14,16).
What are the key properties of ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 110600659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).