8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol

C12H19N3O3S — CID 63764411

IUPAC8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H19N3O3S/c1-7-12(8(2)14-13-7)19(17,18)15-9-3-4-10(15)6-11(16)5-9/h9-11,16H,3-6H2,1-2H3,(H,13,14)
InChIKeyAAXKBHCDAJDPKZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.70
Rot. Bonds2

About 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63764411) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63764411
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H19N3O3S/c1-7-12(8(2)14-13-7)19(17,18)15-9-3-4-10(15)6-11(16)5-9/h9-11,16H,3-6H2,1-2H3,(H,13,14)
InChIKeyAAXKBHCDAJDPKZ-UHFFFAOYSA-N
XLogP0.70
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 63764411) is 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1n[nH]c(C)c1S(=O)(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is AAXKBHCDAJDPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-12(8(2)14-13-7)19(17,18)15-9-3-4-10(15)6-11(16)5-9/h9-11,16H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 285.37 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63764411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).