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

C28H35ClN4O4S2 — CID 46884273

IUPAC4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(SCCOc4ccccc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C28H35ClN4O4S2/c1-39(34,35)32-13-10-26-24(21-32)28(30-33(26)12-5-11-31-14-16-36-17-15-31)22-8-9-25(29)27(20-22)38-19-18-37-23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19,21H2,1H3
InChIKeyWNXKIMLYMKLJEQ-UHFFFAOYSA-N
MW591.20 g/mol
LogP4.41
Rot. Bonds11

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

4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (PubChem CID 46884273) has the molecular formula C28H35ClN4O4S2 and a molecular weight of 591.20 g/mol. Its IUPAC name is 4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
PubChem CID46884273
Molecular FormulaC28H35ClN4O4S2
Molecular Weight591.20 g/mol
Exact Mass590.18
IUPAC Name4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(SCCOc4ccccc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C28H35ClN4O4S2/c1-39(34,35)32-13-10-26-24(21-32)28(30-33(26)12-5-11-31-14-16-36-17-15-31)22-8-9-25(29)27(20-22)38-19-18-37-23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19,21H2,1H3
InChIKeyWNXKIMLYMKLJEQ-UHFFFAOYSA-N
XLogP4.41
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.20
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)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-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (CID 46884273) is 4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)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-phenoxyethylsulfanyl)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-phenoxyethylsulfanyl)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(SCCOc4ccccc4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
The InChIKey is WNXKIMLYMKLJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4S2/c1-39(34,35)32-13-10-26-24(21-32)28(30-33(26)12-5-11-31-14-16-36-17-15-31)22-8-9-25(29)27(20-22)38-19-18-37-23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19,21H2,1H3.
What are the key properties of 4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine has a molecular weight of 591.20 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-chloro-3-(2-phenoxyethylsulfanyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is sourced from PubChem (CID 46884273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).