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

C16H24N4O5S — CID 86650125

IUPACbutyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1
InChIInChI=1S/C16H24N4O5S/c1-3-4-9-24-16(21)19-7-5-14(6-8-19)20-15(10-17)13(11-18-20)12-25-26(2,22)23/h11,14H,3-9,12H2,1-2H3
InChIKeyCEORQMMAMGSADT-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.80
Rot. Bonds7

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

butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86650125) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86650125
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Namebutyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1
InChIInChI=1S/C16H24N4O5S/c1-3-4-9-24-16(21)19-7-5-14(6-8-19)20-15(10-17)13(11-18-20)12-25-26(2,22)23/h11,14H,3-9,12H2,1-2H3
InChIKeyCEORQMMAMGSADT-UHFFFAOYSA-N
XLogP1.80
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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

(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67607255
4-[5-Cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67609601
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
tert-butyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114310
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 86650125) is butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1.
What is the InChIKey of butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CEORQMMAMGSADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-3-4-9-24-16(21)19-7-5-14(6-8-19)20-15(10-17)13(11-18-20)12-25-26(2,22)23/h11,14H,3-9,12H2,1-2H3.
What are the key properties of butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
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, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86650125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).