1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol

C17H16ClF3N4O — CID 167426956

About 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol

1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol (PubChem CID 167426956) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol
• PubChem CID: 167426956
• Molecular Formula: C17H16ClF3N4O
• Molecular Weight: 384.79 g/mol
• Exact Mass: 384.10
• IUPAC Name: 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol
• SMILES: OC1CCCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)(F)F)c2)C1
• InChI: InChI=1S/C17H16ClF3N4O/c18-16-6-15(24-5-1-2-14(26)10-24)13(8-22-16)4-3-12-7-23-25(9-12)11-17(19,20)21/h6-9,14,26H,1-2,5,10-11H2
• InChIKey: CWOAYTYNSZBJIY-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.79
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol?

The IUPAC name of 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol (CID 167426956) is 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol.

What is the SMILES notation for 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol?

The canonical SMILES for 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol is OC1CCCN(c2cc(Cl)ncc2C#Cc2cnn(CC(F)(F)F)c2)C1.

What is the InChIKey of 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol?

The InChIKey is CWOAYTYNSZBJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c18-16-6-15(24-5-1-2-14(26)10-24)13(8-22-16)4-3-12-7-23-25(9-12)11-17(19,20)21/h6-9,14,26H,1-2,5,10-11H2.

What are the key properties of 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol?

1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol has a molecular weight of 384.79 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 167426956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).