3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile

C21H15N5O — CID 44625971

IUPAC3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cc2ccccc2o1)n1cc(-c2ccnc3[nH]ccc23)cn1
InChIInChI=1S/C21H15N5O/c22-8-5-18(20-11-14-3-1-2-4-19(14)27-20)26-13-15(12-25-26)16-6-9-23-21-17(16)7-10-24-21/h1-4,6-7,9-13,18H,5H2,(H,23,24)
InChIKeyZVRQJPRMMAJUMZ-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.68
Rot. Bonds4

About 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile

3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 44625971) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID44625971
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cc2ccccc2o1)n1cc(-c2ccnc3[nH]ccc23)cn1
InChIInChI=1S/C21H15N5O/c22-8-5-18(20-11-14-3-1-2-4-19(14)27-20)26-13-15(12-25-26)16-6-9-23-21-17(16)7-10-24-21/h1-4,6-7,9-13,18H,5H2,(H,23,24)
InChIKeyZVRQJPRMMAJUMZ-UHFFFAOYSA-N
XLogP4.68
TPSA83.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile 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-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile (CID 44625971) is 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(c1cc2ccccc2o1)n1cc(-c2ccnc3[nH]ccc23)cn1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is ZVRQJPRMMAJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c22-8-5-18(20-11-14-3-1-2-4-19(14)27-20)26-13-15(12-25-26)16-6-9-23-21-17(16)7-10-24-21/h1-4,6-7,9-13,18H,5H2,(H,23,24).
What are the key properties of 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile?
3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 353.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 44625971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).