3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C25H19N5O2S — CID 166636552

IUPAC3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3cc(-c4cnn(C)c4)cnc32)cc1
InChIInChI=1S/C25H19N5O2S/c1-17-6-8-22(9-7-17)33(31,32)30-16-24(19-5-3-4-18(10-19)12-26)23-11-20(13-27-25(23)30)21-14-28-29(2)15-21/h3-11,13-16H,1-2H3
InChIKeyBGVVQHBREOHTDU-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.52
Rot. Bonds4

About 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 166636552) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID166636552
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3cc(-c4cnn(C)c4)cnc32)cc1
InChIInChI=1S/C25H19N5O2S/c1-17-6-8-22(9-7-17)33(31,32)30-16-24(19-5-3-4-18(10-19)12-26)23-11-20(13-27-25(23)30)21-14-28-29(2)15-21/h3-11,13-16H,1-2H3
InChIKeyBGVVQHBREOHTDU-UHFFFAOYSA-N
XLogP4.52
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
N-[3-cyano-5-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
CID 162663750
4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905338
4-[6-[4-(1-Amino-1-methylethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664858
4-[6-[4-(1-Pyrrolidinylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664891
Alk2-IN-2
CID 138454752
3-Phenyl-1-tosyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 71522028
3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 91844696
4-[5-(Pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 155548639
3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
CID 166627930
3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166632689
4-[2-[[1-(3-Methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 4343614

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 166636552) is 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3cc(-c4cnn(C)c4)cnc32)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is BGVVQHBREOHTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c1-17-6-8-22(9-7-17)33(31,32)30-16-24(19-5-3-4-18(10-19)12-26)23-11-20(13-27-25(23)30)21-14-28-29(2)15-21/h3-11,13-16H,1-2H3.
What are the key properties of 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 453.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 166636552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).