4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C29H24N6O — CID 162374052

About 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 162374052) has the molecular formula C29H24N6O and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 162374052
• Molecular Formula: C29H24N6O
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.20
• IUPAC Name: 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#CCOc1cc(-c2ccc(N3CCN(Cc4ccc(C#C)cc4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C29H24N6O/c1-3-15-36-26-16-27(29-25(17-30)19-32-35(29)21-26)24-9-10-28(31-18-24)34-13-11-33(12-14-34)20-23-7-5-22(4-2)6-8-23/h1-2,5-10,16,18-19,21H,11-15,20H2
• InChIKey: OGTUVKJUNMXUDL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 69.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 162374052) is 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile is C#CCOc1cc(-c2ccc(N3CCN(Cc4ccc(C#C)cc4)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is OGTUVKJUNMXUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O/c1-3-15-36-26-16-27(29-25(17-30)19-32-35(29)21-26)24-9-10-28(31-18-24)34-13-11-33(12-14-34)20-23-7-5-22(4-2)6-8-23/h1-2,5-10,16,18-19,21H,11-15,20H2.

What are the key properties of 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 472.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-prop-2-ynoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 162374052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).