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

C29H33ClN4O4S — CID 25024779

IUPAC4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCOc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIInChI=1S/C29H33ClN4O4S/c1-37-25-9-5-22(6-10-25)4-7-23-20-24(8-11-27(23)30)29-26-21-33(39(2,35)36)15-12-28(26)34(31-29)14-3-13-32-16-18-38-19-17-32/h5-6,8-11,20H,3,12-19,21H2,1-2H3
InChIKeyPSAAPXBEPSCHHQ-UHFFFAOYSA-N
MW569.13 g/mol
LogP3.65
Rot. Bonds7

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

4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (PubChem CID 25024779) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is 4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]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-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
PubChem CID25024779
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCOc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1
InChIInChI=1S/C29H33ClN4O4S/c1-37-25-9-5-22(6-10-25)4-7-23-20-24(8-11-27(23)30)29-26-21-33(39(2,35)36)15-12-28(26)34(31-29)14-3-13-32-16-18-38-19-17-32/h5-6,8-11,20H,3,12-19,21H2,1-2H3
InChIKeyPSAAPXBEPSCHHQ-UHFFFAOYSA-N
XLogP3.65
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]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-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (CID 25024779) is 4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]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-(4-methoxyphenyl)ethynyl]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-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is COc1ccc(C#Cc2cc(-c3nn(CCCN4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1.
What is the InChIKey of 4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
The InChIKey is PSAAPXBEPSCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-37-25-9-5-22(6-10-25)4-7-23-20-24(8-11-27(23)30)29-26-21-33(39(2,35)36)15-12-28(26)34(31-29)14-3-13-32-16-18-38-19-17-32/h5-6,8-11,20H,3,12-19,21H2,1-2H3.
What are the key properties of 4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine has a molecular weight of 569.13 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-chloro-3-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is sourced from PubChem (CID 25024779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).