4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

C25H23N5 — CID 118917239

IUPAC4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3cn[nH]c3c(CC3CCNC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H23N5/c1-16-2-6-20(7-3-16)24-23(19-8-4-17(13-26)5-9-19)21(12-18-10-11-27-14-18)25-22(29-24)15-28-30-25/h2-9,15,18,27H,10-12,14H2,1H3,(H,28,30)
InChIKeyXZMYKFJJPJCCCN-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.62
Rot. Bonds4

About 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (PubChem CID 118917239) has the molecular formula C25H23N5 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
PubChem CID118917239
Molecular FormulaC25H23N5
Molecular Weight393.49 g/mol
Exact Mass393.20
IUPAC Name4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3cn[nH]c3c(CC3CCNC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H23N5/c1-16-2-6-20(7-3-16)24-23(19-8-4-17(13-26)5-9-19)21(12-18-10-11-27-14-18)25-22(29-24)15-28-30-25/h2-9,15,18,27H,10-12,14H2,1H3,(H,28,30)
InChIKeyXZMYKFJJPJCCCN-UHFFFAOYSA-N
XLogP4.62
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-chloro-7-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118917201
4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152103
4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 147805770
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
4-[[(3R)-piperidin-3-yl]methyl]benzonitrile
CID 93078230
4-(piperidin-3-ylmethyl)benzonitrile
CID 45074435
2-methyl-6-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135525
4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 166828277
4-[5-(6-azaspiro[2.5]octan-6-yl)-2-(pyrrolidin-3-ylmethylamino)pyrimidin-4-yl]benzonitrile
CID 123655275
4-[5-(6-azaspiro[2.5]octan-6-yl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152142
4-(piperidin-4-ylmethyl)benzonitrile
CID 11644367

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (CID 118917239) is 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is Cc1ccc(-c2nc3cn[nH]c3c(CC3CCNC3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The InChIKey is XZMYKFJJPJCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5/c1-16-2-6-20(7-3-16)24-23(19-8-4-17(13-26)5-9-19)21(12-18-10-11-27-14-18)25-22(29-24)15-28-30-25/h2-9,15,18,27H,10-12,14H2,1H3,(H,28,30).
What are the key properties of 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-7-(pyrrolidin-3-ylmethyl)-1H-pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118917239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).