2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol

C36H48ClI2N11O2 — CID 157440351

About 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol

2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol (PubChem CID 157440351) has the molecular formula C36H48ClI2N11O2 and a molecular weight of 956.12 g/mol. Its IUPAC name is 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol
• PubChem CID: 157440351
• Molecular Formula: C36H48ClI2N11O2
• Molecular Weight: 956.12 g/mol
• Exact Mass: 955.18
• IUPAC Name: 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol
• SMILES: Ic1cnn(C2CCNCC2)c1.OCCN1CCC(n2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.OCCN1CCC(n2cc(I)cn2)CC1
• InChI: InChI=1S/C18H20ClN5O.C10H16IN3O.C8H12IN3/c19-18-2-1-16-17(22-18)9-13(10-20-16)14-11-21-24(12-14)15-3-5-23(6-4-15)7-8-25;11-9-7-12-14(8-9)10-1-3-13(4-2-10)5-6-15;9-7-5-11-12(6-7)8-1-3-10-4-2-8/h1-2,9-12,15,25H,3-8H2;7-8,10,15H,1-6H2;5-6,8,10H,1-4H2
• InChIKey: BRPIBWQOXNDRQQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 138.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.12
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol (CID 157440351) is 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol is Ic1cnn(C2CCNCC2)c1.OCCN1CCC(n2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.OCCN1CCC(n2cc(I)cn2)CC1.

What is the InChIKey of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol?

The InChIKey is BRPIBWQOXNDRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O.C10H16IN3O.C8H12IN3/c19-18-2-1-16-17(22-18)9-13(10-20-16)14-11-21-24(12-14)15-3-5-23(6-4-15)7-8-25;11-9-7-12-14(8-9)10-1-3-13(4-2-10)5-6-15;9-7-5-11-12(6-7)8-1-3-10-4-2-8/h1-2,9-12,15,25H,3-8H2;7-8,10,15H,1-6H2;5-6,8,10H,1-4H2.

What are the key properties of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol?

2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol has a molecular weight of 956.12 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;4-(4-iodopyrazol-1-yl)piperidine;2-[4-(4-iodopyrazol-1-yl)piperidin-1-yl]ethanol is sourced from PubChem (CID 157440351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).