3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one

C19H18ClN5O2 — CID 168678875

About 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one

3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (PubChem CID 168678875) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
• PubChem CID: 168678875
• Molecular Formula: C19H18ClN5O2
• Molecular Weight: 383.84 g/mol
• Exact Mass: 383.11
• IUPAC Name: 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
• SMILES: O=C(CCc1ccc(Cl)nc1)N1CCC(O)c2c1n[nH]c2-c1ccncc1
• InChI: InChI=1S/C19H18ClN5O2/c20-15-3-1-12(11-22-15)2-4-16(27)25-10-7-14(26)17-18(23-24-19(17)25)13-5-8-21-9-6-13/h1,3,5-6,8-9,11,14,26H,2,4,7,10H2,(H,23,24)
• InChIKey: KRFMBDUTLNHTGB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.84
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?

The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (CID 168678875) is 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.

What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?

The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is O=C(CCc1ccc(Cl)nc1)N1CCC(O)c2c1n[nH]c2-c1ccncc1.

What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?

The InChIKey is KRFMBDUTLNHTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c20-15-3-1-12(11-22-15)2-4-16(27)25-10-7-14(26)17-18(23-24-19(17)25)13-5-8-21-9-6-13/h1,3,5-6,8-9,11,14,26H,2,4,7,10H2,(H,23,24).

What are the key properties of 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?

3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one has a molecular weight of 383.84 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-pyridinyl)-1-(4-hydroxy-3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is sourced from PubChem (CID 168678875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).