8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

C16H18N2O2S — CID 171962896

IUPAC8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C16H18N2O2S/c19-16(8-14-6-7-15(9-16)21(14)20)12-10-17-18(11-12)13-4-2-1-3-5-13/h1-5,10-11,14-15,19H,6-9H2
InChIKeyIURONJXJGVJEPA-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.13
Rot. Bonds2

About 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171962896) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171962896
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1cnn(-c3ccccc3)c1)C2
InChIInChI=1S/C16H18N2O2S/c19-16(8-14-6-7-15(9-16)21(14)20)12-10-17-18(11-12)13-4-2-1-3-5-13/h1-5,10-11,14-15,19H,6-9H2
InChIKeyIURONJXJGVJEPA-UHFFFAOYSA-N
XLogP2.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
2-methyl-1-(1-phenylpyrazol-4-yl)cyclopropan-1-ol
CID 79333368
8-oxo-3-(2-phenylphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957455
N-(1-adamantyl)-1-phenylpyrazole-4-carboxamide
CID 27650301
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
5,5-dicyclopropyl-3-[(1-phenylpyrazol-4-yl)methyl]imidazolidine-2,4-dione
CID 71924329
2-cyclopropyl-2-methyl-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 83148012
N-cyclopropyl-N-(2-hydroxyethyl)-1-phenylpyrazole-4-carboxamide
CID 43576931
2-cyclohexyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 43340159
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
CID 80666261
1-phenylpyrazole-4-carbonyl iodide
CID 130257311

Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171962896) is 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1cnn(-c3ccccc3)c1)C2.
What is the InChIKey of 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is IURONJXJGVJEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-16(8-14-6-7-15(9-16)21(14)20)12-10-17-18(11-12)13-4-2-1-3-5-13/h1-5,10-11,14-15,19H,6-9H2.
What are the key properties of 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 302.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(1-phenylpyrazol-4-yl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).