4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

C27H27N5O — CID 135260482

About 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135260482) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
• PubChem CID: 135260482
• Molecular Formula: C27H27N5O
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.22
• IUPAC Name: 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
• SMILES: CC(C)(O)Cn1cc(-c2ccc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)cc2)cn1
• InChI: InChI=1S/C27H27N5O/c1-27(2,33)17-32-16-22(14-31-32)19-7-9-20(10-8-19)24-15-30-26-23(11-12-29-26)25(24)21-5-3-18(13-28)4-6-21/h5,7-12,14-16,18,33H,3-4,6,17H2,1-2H3,(H,29,30)
• InChIKey: DZXFCYYGSDCYPS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?

The IUPAC name of 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135260482) is 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile.

What is the SMILES notation for 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?

The canonical SMILES for 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is CC(C)(O)Cn1cc(-c2ccc(-c3cnc4[nH]ccc4c3C3=CCC(C#N)CC3)cc2)cn1.

What is the InChIKey of 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?

The InChIKey is DZXFCYYGSDCYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-27(2,33)17-32-16-22(14-31-32)19-7-9-20(10-8-19)24-15-30-26-23(11-12-29-26)25(24)21-5-3-18(13-28)4-6-21/h5,7-12,14-16,18,33H,3-4,6,17H2,1-2H3,(H,29,30).

What are the key properties of 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile?

4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 437.55 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135260482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).