tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate

C16H24N4O5S — CID 58114310

IUPACtert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1
InChIInChI=1S/C16H24N4O5S/c1-16(2,3)25-15(21)19-7-5-13(6-8-19)20-14(9-17)12(10-18-20)11-24-26(4,22)23/h10,13H,5-8,11H2,1-4H3
InChIKeyUBRWRXCSYNPYOQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58114310) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID58114310
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Nametert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1
InChIInChI=1S/C16H24N4O5S/c1-16(2,3)25-15(21)19-7-5-13(6-8-19)20-14(9-17)12(10-18-20)11-24-26(4,22)23/h10,13H,5-8,11H2,1-4H3
InChIKeyUBRWRXCSYNPYOQ-UHFFFAOYSA-N
XLogP1.80
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-Cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 88314332
Tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 123888532
tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 141335386
Tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 141335401
tert-butyl 4-(5-cyano-4-(hydroxymethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114292
Isopropyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114294
Isopropyl 4-(5-cyano-4-(hydroxymethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114316
isopropyl 4-(5-cyano-4-(1-hydroxyethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114317
4-[5-Cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 66892833
(1-Methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67608053
4-[5-Cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67609118
butyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86650125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 58114310) is tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is UBRWRXCSYNPYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-16(2,3)25-15(21)19-7-5-13(6-8-19)20-14(9-17)12(10-18-20)11-24-26(4,22)23/h10,13H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58114310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).