3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

C22H18N6O2S — CID 164620775

IUPAC3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESCS(=O)(=O)c1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)cc1
InChIInChI=1S/C22H18N6O2S/c1-31(29,30)18-5-3-15(4-6-18)20-11-16-12-25-22-19(7-9-24-22)21(16)28(20)17-13-26-27(14-17)10-2-8-23/h3-7,9,11-14H,2,10H2,1H3,(H,24,25)
InChIKeyIJZVMNCBGFXTEM-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.69
Rot. Bonds5

About 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164620775) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID164620775
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESCS(=O)(=O)c1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)cc1
InChIInChI=1S/C22H18N6O2S/c1-31(29,30)18-5-3-15(4-6-18)20-11-16-12-25-22-19(7-9-24-22)21(16)28(20)17-13-26-27(14-17)10-2-8-23/h3-7,9,11-14H,2,10H2,1H3,(H,24,25)
InChIKeyIJZVMNCBGFXTEM-UHFFFAOYSA-N
XLogP3.69
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 164620775) is 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is CS(=O)(=O)c1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)cc1.
What is the InChIKey of 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is IJZVMNCBGFXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-31(29,30)18-5-3-15(4-6-18)20-11-16-12-25-22-19(7-9-24-22)21(16)28(20)17-13-26-27(14-17)10-2-8-23/h3-7,9,11-14H,2,10H2,1H3,(H,24,25).
What are the key properties of 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 430.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methylsulfonylphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164620775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).