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

C22H15ClN6 — CID 44589330

IUPAC3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(Cl)c1
InChIInChI=1S/C22H15ClN6/c23-17-13-15(14-24)4-5-21(17)28-11-7-16-20(6-10-26-22(16)28)29-12-8-19(27-29)18-3-1-2-9-25-18/h1-6,8-10,12-13H,7,11H2
InChIKeyKKXJYDZWDDCGBY-UHFFFAOYSA-N
MW398.86 g/mol
LogP4.55
Rot. Bonds3

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

3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (PubChem CID 44589330) has the molecular formula C22H15ClN6 and a molecular weight of 398.86 g/mol. Its IUPAC name is 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
PubChem CID44589330
Molecular FormulaC22H15ClN6
Molecular Weight398.86 g/mol
Exact Mass398.10
IUPAC Name3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(Cl)c1
InChIInChI=1S/C22H15ClN6/c23-17-13-15(14-24)4-5-21(17)28-11-7-16-20(6-10-26-22(16)28)29-12-8-19(27-29)18-3-1-2-9-25-18/h1-6,8-10,12-13H,7,11H2
InChIKeyKKXJYDZWDDCGBY-UHFFFAOYSA-N
XLogP4.55
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (CID 44589330) is 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is N#Cc1ccc(N2CCc3c(-n4ccc(-c5ccccn5)n4)ccnc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The InChIKey is KKXJYDZWDDCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6/c23-17-13-15(14-24)4-5-21(17)28-11-7-16-20(6-10-26-22(16)28)29-12-8-19(27-29)18-3-1-2-9-25-18/h1-6,8-10,12-13H,7,11H2.
What are the key properties of 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile has a molecular weight of 398.86 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 44589330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).