diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate

C16H22N4O4 — CID 167887746

IUPACdiethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN(c2c(C#N)cnn2C)CC1
InChIInChI=1S/C16H22N4O4/c1-4-23-14(21)16(15(22)24-5-2)6-8-20(9-7-16)13-12(10-17)11-18-19(13)3/h11H,4-9H2,1-3H3
InChIKeyVRGIJFLYWODVQN-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.00
Rot. Bonds5

About diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate

diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate (PubChem CID 167887746) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate
PubChem CID167887746
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namediethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN(c2c(C#N)cnn2C)CC1
InChIInChI=1S/C16H22N4O4/c1-4-23-14(21)16(15(22)24-5-2)6-8-20(9-7-16)13-12(10-17)11-18-19(13)3/h11H,4-9H2,1-3H3
InChIKeyVRGIJFLYWODVQN-UHFFFAOYSA-N
XLogP1.00
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate?
The IUPAC name of diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate (CID 167887746) is diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate?
The canonical SMILES for diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCN(c2c(C#N)cnn2C)CC1.
What is the InChIKey of diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate?
The InChIKey is VRGIJFLYWODVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-4-23-14(21)16(15(22)24-5-2)6-8-20(9-7-16)13-12(10-17)11-18-19(13)3/h11H,4-9H2,1-3H3.
What are the key properties of diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate?
diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate has a molecular weight of 334.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate is sourced from PubChem (CID 167887746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).