4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine

C28H31ClN4O3S — CID 25024778

About 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine

4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (PubChem CID 25024778) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
• PubChem CID: 25024778
• Molecular Formula: C28H31ClN4O3S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.18
• IUPAC Name: 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4)c3)nn2CCCN2CCOCC2)C1
• InChI: InChI=1S/C28H31ClN4O3S/c1-37(34,35)32-15-12-27-25(21-32)28(30-33(27)14-5-13-31-16-18-36-19-17-31)24-10-11-26(29)23(20-24)9-8-22-6-3-2-4-7-22/h2-4,6-7,10-11,20H,5,12-19,21H2,1H3
• InChIKey: RTDJVXCBSALJMM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

The IUPAC name of 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (CID 25024778) is 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine.

What is the SMILES notation for 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

The canonical SMILES for 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4)c3)nn2CCCN2CCOCC2)C1.

What is the InChIKey of 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

The InChIKey is RTDJVXCBSALJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-37(34,35)32-15-12-27-25(21-32)28(30-33(27)14-5-13-31-16-18-36-19-17-31)24-10-11-26(29)23(20-24)9-8-22-6-3-2-4-7-22/h2-4,6-7,10-11,20H,5,12-19,21H2,1H3.

What are the key properties of 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?

4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine has a molecular weight of 539.10 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-chloro-3-(2-phenylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is sourced from PubChem (CID 25024778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).