4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine

C12H21N3O2S — CID 62085445

IUPAC4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)10-4-6-15(7-5-10)18(16,17)11-8-13-14-9-11/h8-10H,4-7H2,1-3H3,(H,13,14)
InChIKeyQFCSUBALFVVIMF-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.86
Rot. Bonds2

About 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine

4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine (PubChem CID 62085445) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine
PubChem CID62085445
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)10-4-6-15(7-5-10)18(16,17)11-8-13-14-9-11/h8-10H,4-7H2,1-3H3,(H,13,14)
InChIKeyQFCSUBALFVVIMF-UHFFFAOYSA-N
XLogP1.86
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
The IUPAC name of 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine (CID 62085445) is 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine.
What is the SMILES notation for 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
The canonical SMILES for 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine is CC(C)(C)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1.
What is the InChIKey of 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
The InChIKey is QFCSUBALFVVIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-12(2,3)10-4-6-15(7-5-10)18(16,17)11-8-13-14-9-11/h8-10H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine has a molecular weight of 271.39 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(1H-pyrazol-4-ylsulfonyl)piperidine is sourced from PubChem (CID 62085445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).