3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile

C21H17N7 — CID 44589349

IUPAC3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1N1CCc2c(-n3ccc(-n4cccn4)n3)ccnc21
InChIInChI=1S/C21H17N7/c1-15-13-16(14-22)3-4-18(15)26-11-6-17-19(5-9-23-21(17)26)27-12-7-20(25-27)28-10-2-8-24-28/h2-5,7-10,12-13H,6,11H2,1H3
InChIKeyXEQFXBXYLSPWAL-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.33
Rot. Bonds3

About 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile

3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (PubChem CID 44589349) has the molecular formula C21H17N7 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
PubChem CID44589349
Molecular FormulaC21H17N7
Molecular Weight367.42 g/mol
Exact Mass367.15
IUPAC Name3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1N1CCc2c(-n3ccc(-n4cccn4)n3)ccnc21
InChIInChI=1S/C21H17N7/c1-15-13-16(14-22)3-4-18(15)26-11-6-17-19(5-9-23-21(17)26)27-12-7-20(25-27)28-10-2-8-24-28/h2-5,7-10,12-13H,6,11H2,1H3
InChIKeyXEQFXBXYLSPWAL-UHFFFAOYSA-N
XLogP3.33
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (CID 44589349) is 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-n4cccn4)n3)ccnc21.
What is the InChIKey of 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The InChIKey is XEQFXBXYLSPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7/c1-15-13-16(14-22)3-4-18(15)26-11-6-17-19(5-9-23-21(17)26)27-12-7-20(25-27)28-10-2-8-24-28/h2-5,7-10,12-13H,6,11H2,1H3.
What are the key properties of 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile has a molecular weight of 367.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 44589349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).