3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C19H22N2O2S — CID 171971788

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCc1cc(C)n(-c2cccc(C3=CC4CCCC(C3)S4(=O)=O)c2)n1
InChIInChI=1S/C19H22N2O2S/c1-13-9-14(2)21(20-13)17-6-3-5-15(10-17)16-11-18-7-4-8-19(12-16)24(18,22)23/h3,5-6,9-11,18-19H,4,7-8,12H2,1-2H3
InChIKeySIUZWPCWFRSYMF-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.61
Rot. Bonds2

About 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171971788) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171971788
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCc1cc(C)n(-c2cccc(C3=CC4CCCC(C3)S4(=O)=O)c2)n1
InChIInChI=1S/C19H22N2O2S/c1-13-9-14(2)21(20-13)17-6-3-5-15(10-17)16-11-18-7-4-8-19(12-16)24(18,22)23/h3,5-6,9-11,18-19H,4,7-8,12H2,1-2H3
InChIKeySIUZWPCWFRSYMF-UHFFFAOYSA-N
XLogP3.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide with MolForge

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Related Compounds

3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171972788
3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
CID 46735947
(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 99937969
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171974711
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
3,5-dimethyl-1-[3-[1-(oxan-4-yl)imidazol-2-yl]phenyl]pyrazole;formic acid
CID 163333857
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974398
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane
CID 135094833
2-tert-butyl-4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1,3,5-triazine
CID 140595823

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171971788) is 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is Cc1cc(C)n(-c2cccc(C3=CC4CCCC(C3)S4(=O)=O)c2)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is SIUZWPCWFRSYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-9-14(2)21(20-13)17-6-3-5-15(10-17)16-11-18-7-4-8-19(12-16)24(18,22)23/h3,5-6,9-11,18-19H,4,7-8,12H2,1-2H3.
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 342.46 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171971788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).