6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C27H31N7O3 — CID 171074881

About 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171074881) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 171074881
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1cc(-c2cnn(C3CCN(C(O)/C(C#N)=C/C4CCOCC4)CC3)c2C)cn2ncc(C#N)c12
• InChI: InChI=1S/C27H31N7O3/c1-18-24(21-12-25(36-2)26-22(14-29)15-30-33(26)17-21)16-31-34(18)23-3-7-32(8-4-23)27(35)20(13-28)11-19-5-9-37-10-6-19/h11-12,15-17,19,23,27,35H,3-10H2,1-2H3/b20-11+
• InChIKey: NTYCQKYPBOFZCL-RGVLZGJSSA-N
• XLogP: 3.22
• TPSA: 124.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171074881) is 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is COc1cc(-c2cnn(C3CCN(C(O)/C(C#N)=C/C4CCOCC4)CC3)c2C)cn2ncc(C#N)c12.

What is the InChIKey of 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is NTYCQKYPBOFZCL-RGVLZGJSSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-18-24(21-12-25(36-2)26-22(14-29)15-30-33(26)17-21)16-31-34(18)23-3-7-32(8-4-23)27(35)20(13-28)11-19-5-9-37-10-6-19/h11-12,15-17,19,23,27,35H,3-10H2,1-2H3/b20-11+.

What are the key properties of 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 501.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[(E)-2-cyano-1-hydroxy-3-(oxan-4-yl)prop-2-enyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171074881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).