3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol

C12H18N2OS — CID 171951782

IUPAC3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCn1cc(C2(O)CC3CCCC(C2)S3)cn1
InChIInChI=1S/C12H18N2OS/c1-14-8-9(7-13-14)12(15)5-10-3-2-4-11(6-12)16-10/h7-8,10-11,15H,2-6H2,1H3
InChIKeyPFFIUTZGYCSTLE-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.06
Rot. Bonds1

About 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171951782) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171951782
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCn1cc(C2(O)CC3CCCC(C2)S3)cn1
InChIInChI=1S/C12H18N2OS/c1-14-8-9(7-13-14)12(15)5-10-3-2-4-11(6-12)16-10/h7-8,10-11,15H,2-6H2,1H3
InChIKeyPFFIUTZGYCSTLE-UHFFFAOYSA-N
XLogP2.06
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(1-methylpyrazol-4-yl)cyclopentan-1-ol
CID 64513375
3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956348
3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958953
3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171960357
3-(3-trimethylsilylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171955564
4-(1-methylpyrazol-4-yl)azepan-4-ol
CID 126973104
3-(4-prop-1-en-2-ylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171962086
3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171954650
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171963326
3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958094
9-oxo-3-(1-propylpyrazol-4-yl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171958253
2,2-dimethyl-1-(1-methylpyrazol-4-yl)cyclopentan-1-ol
CID 79863791

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171951782) is 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol is Cn1cc(C2(O)CC3CCCC(C2)S3)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is PFFIUTZGYCSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-14-8-9(7-13-14)12(15)5-10-3-2-4-11(6-12)16-10/h7-8,10-11,15H,2-6H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 238.36 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171951782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).