1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol

C₁₉H₂₄ClN₅O — CID 167426986

About 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol

1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (PubChem CID 167426986) has the molecular formula C₁₉H₂₄ClN₅O and a molecular weight of 373.89 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
• PubChem CID: 167426986
• Molecular Formula: C₁₉H₂₄ClN₅O
• Molecular Weight: 373.89 g/mol
• Exact Mass: 373.17
• IUPAC Name: 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
• SMILES: CN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1
• InChI: InChI=1S/C19H24ClN5O/c1-23(2)14-19(26)6-8-25(9-7-19)17-10-18(20)21-12-16(17)5-4-15-11-22-24(3)13-15/h10-13,26H,6-9,14H2,1-3H3
• InChIKey: JGASVRQDHRPMGC-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 57.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.89
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?

The IUPAC name of 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol (CID 167426986) is 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol.

What is the SMILES notation for 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?

The canonical SMILES for 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is CN(C)CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cnn(C)c2)CC1.

What is the InChIKey of 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?

The InChIKey is JGASVRQDHRPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c1-23(2)14-19(26)6-8-25(9-7-19)17-10-18(20)21-12-16(17)5-4-15-11-22-24(3)13-15/h10-13,26H,6-9,14H2,1-3H3.

What are the key properties of 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol?

1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol has a molecular weight of 373.89 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol is sourced from PubChem (CID 167426986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167426986 — identifiers, structure, computed properties (public domain)

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