3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C22H20N6 — CID 166636237

IUPAC3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C22H20N6/c23-10-15-2-1-3-16(8-15)21-13-26-22-20(21)9-17(11-25-22)18-12-27-28(14-18)19-4-6-24-7-5-19/h1-3,8-9,11-14,19,24H,4-7H2,(H,25,26)
InChIKeyPTQAGBKVYWGSCM-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.89
Rot. Bonds3

About 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 166636237) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID166636237
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C22H20N6/c23-10-15-2-1-3-16(8-15)21-13-26-22-20(21)9-17(11-25-22)18-12-27-28(14-18)19-4-6-24-7-5-19/h1-3,8-9,11-14,19,24H,4-7H2,(H,25,26)
InChIKeyPTQAGBKVYWGSCM-UHFFFAOYSA-N
XLogP3.89
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 166636237) is 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is N#Cc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1.
What is the InChIKey of 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is PTQAGBKVYWGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c23-10-15-2-1-3-16(8-15)21-13-26-22-20(21)9-17(11-25-22)18-12-27-28(14-18)19-4-6-24-7-5-19/h1-3,8-9,11-14,19,24H,4-7H2,(H,25,26).
What are the key properties of 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 368.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 166636237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).