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

C19H15N5 — CID 166632689

IUPAC3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1c(-c2cnn(C)c2)cnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIInChI=1S/C19H15N5/c1-12-16(15-8-23-24(2)11-15)9-21-19-18(12)17(10-22-19)14-5-3-4-13(6-14)7-20/h3-6,8-11H,1-2H3,(H,21,22)
InChIKeyPSEBVSKMLRTSIS-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.81
Rot. Bonds2

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

3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 166632689) has the molecular formula C19H15N5 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID166632689
Molecular FormulaC19H15N5
Molecular Weight313.36 g/mol
Exact Mass313.13
IUPAC Name3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1c(-c2cnn(C)c2)cnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIInChI=1S/C19H15N5/c1-12-16(15-8-23-24(2)11-15)9-21-19-18(12)17(10-22-19)14-5-3-4-13(6-14)7-20/h3-6,8-11H,1-2H3,(H,21,22)
InChIKeyPSEBVSKMLRTSIS-UHFFFAOYSA-N
XLogP3.81
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 166632689) is 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cc1c(-c2cnn(C)c2)cnc2[nH]cc(-c3cccc(C#N)c3)c12.
What is the InChIKey of 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is PSEBVSKMLRTSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5/c1-12-16(15-8-23-24(2)11-15)9-21-19-18(12)17(10-22-19)14-5-3-4-13(6-14)7-20/h3-6,8-11H,1-2H3,(H,21,22).
What are the key properties of 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 166632689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).