4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine

C34H48ClIN8O2 — CID 157192410

About 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine

4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine (PubChem CID 157192410) has the molecular formula C34H48ClIN8O2 and a molecular weight of 763.17 g/mol. Its IUPAC name is 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine
• PubChem CID: 157192410
• Molecular Formula: C34H48ClIN8O2
• Molecular Weight: 763.17 g/mol
• Exact Mass: 762.26
• IUPAC Name: 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine
• SMILES: CCCc1nn(CCCN2CCOCC2)cc1-c1cnc2ccc(Cl)nc2c1.CCCc1nn(CCCN2CCOCC2)cc1I
• InChI: InChI=1S/C21H26ClN5O.C13H22IN3O/c1-2-4-18-17(16-13-20-19(23-14-16)5-6-21(22)24-20)15-27(25-18)8-3-7-26-9-11-28-12-10-26;1-2-4-13-12(14)11-17(15-13)6-3-5-16-7-9-18-10-8-16/h5-6,13-15H,2-4,7-12H2,1H3;11H,2-10H2,1H3
• InChIKey: APVVEEKSRNHAMT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 86.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.17
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine?

The IUPAC name of 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine (CID 157192410) is 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine.

What is the SMILES notation for 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine?

The canonical SMILES for 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine is CCCc1nn(CCCN2CCOCC2)cc1-c1cnc2ccc(Cl)nc2c1.CCCc1nn(CCCN2CCOCC2)cc1I.

What is the InChIKey of 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine?

The InChIKey is APVVEEKSRNHAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O.C13H22IN3O/c1-2-4-18-17(16-13-20-19(23-14-16)5-6-21(22)24-20)15-27(25-18)8-3-7-26-9-11-28-12-10-26;1-2-4-13-12(14)11-17(15-13)6-3-5-16-7-9-18-10-8-16/h5-6,13-15H,2-4,7-12H2,1H3;11H,2-10H2,1H3.

What are the key properties of 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine?

4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine has a molecular weight of 763.17 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(6-chloro-1,5-naphthyridin-3-yl)-3-propylpyrazol-1-yl]propyl]morpholine;4-[3-(4-iodo-3-propylpyrazol-1-yl)propyl]morpholine is sourced from PubChem (CID 157192410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).