3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol

C14H22N2OS — CID 171958302

IUPAC3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1nn(C)c(C)c1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C14H22N2OS/c1-9-13(10(2)16(3)15-9)14(17)7-11-5-4-6-12(8-14)18-11/h11-12,17H,4-8H2,1-3H3
InChIKeyRQQUQWPKMAEGKA-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.67
Rot. Bonds1

About 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171958302) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171958302
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1nn(C)c(C)c1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C14H22N2OS/c1-9-13(10(2)16(3)15-9)14(17)7-11-5-4-6-12(8-14)18-11/h11-12,17H,4-8H2,1-3H3
InChIKeyRQQUQWPKMAEGKA-UHFFFAOYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105104099
2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-1-amine
CID 83007008
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
cyclopropyl-(1,3,5-trimethylpyrazol-4-yl)methanol
CID 105105459
N-cyclododecyl-1,3,5-trimethylpyrazol-4-amine
CID 28515838
1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-ol
CID 110912836
N-cyclohexyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18129488
[1-cyclobutyl-2-(1,3,5-trimethylpyrazol-4-yl)ethyl]hydrazine
CID 105340222
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 129488572
N-cyclobutyl-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46985481
1,3,5-trimethyl-4-[(2R)-pyrrolidin-2-yl]pyrazole
CID 95566954
2,3-dimethyl-4,5,6,7-tetrahydroindazol-4-ol
CID 84717143

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171958302) is 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol is Cc1nn(C)c(C)c1C1(O)CC2CCCC(C1)S2.
What is the InChIKey of 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is RQQUQWPKMAEGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-9-13(10(2)16(3)15-9)14(17)7-11-5-4-6-12(8-14)18-11/h11-12,17H,4-8H2,1-3H3.
What are the key properties of 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 266.41 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171958302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).