9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H22N2O2S — CID 171958253

IUPAC9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCn1cc(C2(O)CC3CCCC(C2)S3=O)cn1
InChIInChI=1S/C14H22N2O2S/c1-2-6-16-10-11(9-15-16)14(17)7-12-4-3-5-13(8-14)19(12)18/h9-10,12-13,17H,2-8H2,1H3
InChIKeyDINMGLFCOWCYGO-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.94
Rot. Bonds3

About 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol

9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171958253) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171958253
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCn1cc(C2(O)CC3CCCC(C2)S3=O)cn1
InChIInChI=1S/C14H22N2O2S/c1-2-6-16-10-11(9-15-16)14(17)7-12-4-3-5-13(8-14)19(12)18/h9-10,12-13,17H,2-8H2,1H3
InChIKeyDINMGLFCOWCYGO-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171958253) is 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is CCCn1cc(C2(O)CC3CCCC(C2)S3=O)cn1.
What is the InChIKey of 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is DINMGLFCOWCYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-2-6-16-10-11(9-15-16)14(17)7-12-4-3-5-13(8-14)19(12)18/h9-10,12-13,17H,2-8H2,1H3.
What are the key properties of 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 282.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171958253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).