tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

C16H23FN4O5S — CID 123888532

IUPACtert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)C(F)C1
InChIInChI=1S/C16H23FN4O5S/c1-16(2,3)26-15(22)20-6-5-13(12(17)9-20)21-14(7-18)11(8-19-21)10-25-27(4,23)24/h8,12-13H,5-6,9-10H2,1-4H3
InChIKeyRIAFOCYMJGTYBN-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 123888532) has the molecular formula C16H23FN4O5S and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID123888532
Molecular FormulaC16H23FN4O5S
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)C(F)C1
InChIInChI=1S/C16H23FN4O5S/c1-16(2,3)26-15(22)20-6-5-13(12(17)9-20)21-14(7-18)11(8-19-21)10-25-27(4,23)24/h8,12-13H,5-6,9-10H2,1-4H3
InChIKeyRIAFOCYMJGTYBN-UHFFFAOYSA-N
XLogP1.75
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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 (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
(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]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (CID 123888532) is tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)C(F)C1.
What is the InChIKey of tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is RIAFOCYMJGTYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O5S/c1-16(2,3)26-15(22)20-6-5-13(12(17)9-20)21-14(7-18)11(8-19-21)10-25-27(4,23)24/h8,12-13H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.75, 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]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 123888532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).