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

C18H13N5 — CID 91844696

IUPAC3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCn1cc(-c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)cn1
InChIInChI=1S/C18H13N5/c1-23-11-15(9-22-23)14-6-16-17(10-21-18(16)20-8-14)13-4-2-3-12(5-13)7-19/h2-6,8-11H,1H3,(H,20,21)
InChIKeyPJIRALSPPCBPAE-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.50
Rot. Bonds2

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

3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 91844696) has the molecular formula C18H13N5 and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID91844696
Molecular FormulaC18H13N5
Molecular Weight299.34 g/mol
Exact Mass299.12
IUPAC Name3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCn1cc(-c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)cn1
InChIInChI=1S/C18H13N5/c1-23-11-15(9-22-23)14-6-16-17(10-21-18(16)20-8-14)13-4-2-3-12(5-13)7-19/h2-6,8-11H,1H3,(H,20,21)
InChIKeyPJIRALSPPCBPAE-UHFFFAOYSA-N
XLogP3.50
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 91844696) is 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cn1cc(-c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)cn1.
What is the InChIKey of 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is PJIRALSPPCBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5/c1-23-11-15(9-22-23)14-6-16-17(10-21-18(16)20-8-14)13-4-2-3-12(5-13)7-19/h2-6,8-11H,1H3,(H,20,21).
What are the key properties of 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 299.34 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 91844696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).