1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile

C14H14N4O2S — CID 82588718

IUPAC1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-n2nc(C#N)c3c2CCNC3)c1
InChIInChI=1S/C14H14N4O2S/c1-21(19,20)11-4-2-3-10(7-11)18-14-5-6-16-9-12(14)13(8-15)17-18/h2-4,7,16H,5-6,9H2,1H3
InChIKeyLONXEGXWKSFKEG-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.79
Rot. Bonds2

About 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile

1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile (PubChem CID 82588718) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
PubChem CID82588718
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-n2nc(C#N)c3c2CCNC3)c1
InChIInChI=1S/C14H14N4O2S/c1-21(19,20)11-4-2-3-10(7-11)18-14-5-6-16-9-12(14)13(8-15)17-18/h2-4,7,16H,5-6,9H2,1H3
InChIKeyLONXEGXWKSFKEG-UHFFFAOYSA-N
XLogP0.79
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586522
3-(3-cyano-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82588694
1-(3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 84647418
1-(3-chlorophenyl)-3-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586595
3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
CID 105481976
1-benzyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82588635
1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110458962
1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole
CID 170067065
5-methyl-2-(3-methylsulfonylphenyl)pyrazol-3-amine
CID 21455575
1-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 105456666
methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
CID 82586815
3-ethyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586621

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile (CID 82588718) is 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile is CS(=O)(=O)c1cccc(-n2nc(C#N)c3c2CCNC3)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
The InChIKey is LONXEGXWKSFKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-21(19,20)11-4-2-3-10(7-11)18-14-5-6-16-9-12(14)13(8-15)17-18/h2-4,7,16H,5-6,9H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile?
1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 82588718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).