ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate

C16H21N3O4 — CID 122151817

IUPACethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)C3CC(=O)C3)CC2)c1
InChIInChI=1S/C16H21N3O4/c1-2-23-16(22)12-9-17-19(10-12)13-3-5-18(6-4-13)15(21)11-7-14(20)8-11/h9-11,13H,2-8H2,1H3
InChIKeyZBPJERSUKJFESX-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.20
Rot. Bonds4

About ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate

ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate (PubChem CID 122151817) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate
PubChem CID122151817
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)C3CC(=O)C3)CC2)c1
InChIInChI=1S/C16H21N3O4/c1-2-23-16(22)12-9-17-19(10-12)13-3-5-18(6-4-13)15(21)11-7-14(20)8-11/h9-11,13H,2-8H2,1H3
InChIKeyZBPJERSUKJFESX-UHFFFAOYSA-N
XLogP1.20
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate
CID 146344402
5-[4-(4-ethoxycarbonylpyrazol-1-yl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122057831
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97157631
ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150054
ethyl 1-[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150039
cyclopropyl-[4-(4-hydroxypyrazol-1-yl)piperidin-1-yl]methanone
CID 166595328
methyl 1-(3-oxocyclopentyl)pyrazole-4-carboxylate
CID 157047787
1-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 95804209
ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
1-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 129469236
ethyl 1-(2-piperidin-1-ylethyl)pyrazole-4-carboxylate
CID 79003972

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate (CID 122151817) is ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCN(C(=O)C3CC(=O)C3)CC2)c1.
What is the InChIKey of ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is ZBPJERSUKJFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-23-16(22)12-9-17-19(10-12)13-3-5-18(6-4-13)15(21)11-7-14(20)8-11/h9-11,13H,2-8H2,1H3.
What are the key properties of ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 122151817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).