propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate

C15H22N4O5S — CID 58114294

IUPACpropan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1
InChIInChI=1S/C15H22N4O5S/c1-11(2)24-15(20)18-6-4-13(5-7-18)19-14(8-16)12(9-17-19)10-23-25(3,21)22/h9,11,13H,4-7,10H2,1-3H3
InChIKeyFMMKOJRUHKRPEC-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.41
Rot. Bonds5

About propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58114294) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID58114294
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Namepropan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1
InChIInChI=1S/C15H22N4O5S/c1-11(2)24-15(20)18-6-4-13(5-7-18)19-14(8-16)12(9-17-19)10-23-25(3,21)22/h9,11,13H,4-7,10H2,1-3H3
InChIKeyFMMKOJRUHKRPEC-UHFFFAOYSA-N
XLogP1.41
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.41
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

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-ethynyl-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114309
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
4-[5-Cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67481976
(1-Methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67608053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 58114294) is propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc(COS(C)(=O)=O)c2C#N)CC1.
What is the InChIKey of propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FMMKOJRUHKRPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5S/c1-11(2)24-15(20)18-6-4-13(5-7-18)19-14(8-16)12(9-17-19)10-23-25(3,21)22/h9,11,13H,4-7,10H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58114294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).