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

C26H29ClN4O3S2 — CID 25024777

IUPAC4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccs4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C26H29ClN4O3S2/c1-36(32,33)30-12-9-25-23(19-30)26(28-31(25)11-3-10-29-13-15-34-16-14-29)21-6-8-24(27)20(18-21)5-7-22-4-2-17-35-22/h2,4,6,8,17-18H,3,9-16,19H2,1H3
InChIKeyVYZJRIXCPSTADQ-UHFFFAOYSA-N
MW545.13 g/mol
LogP3.70
Rot. Bonds6

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

4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (PubChem CID 25024777) has the molecular formula C26H29ClN4O3S2 and a molecular weight of 545.13 g/mol. Its IUPAC name is 4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)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-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
PubChem CID25024777
Molecular FormulaC26H29ClN4O3S2
Molecular Weight545.13 g/mol
Exact Mass544.14
IUPAC Name4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccs4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C26H29ClN4O3S2/c1-36(32,33)30-12-9-25-23(19-30)26(28-31(25)11-3-10-29-13-15-34-16-14-29)21-6-8-24(27)20(18-21)5-7-22-4-2-17-35-22/h2,4,6,8,17-18H,3,9-16,19H2,1H3
InChIKeyVYZJRIXCPSTADQ-UHFFFAOYSA-N
XLogP3.70
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.13
LogP ≤ 53.70
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-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)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-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (CID 25024777) is 4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)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-thiophen-2-ylethynyl)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-thiophen-2-ylethynyl)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#Cc4cccs4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
The InChIKey is VYZJRIXCPSTADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S2/c1-36(32,33)30-12-9-25-23(19-30)26(28-31(25)11-3-10-29-13-15-34-16-14-29)21-6-8-24(27)20(18-21)5-7-22-4-2-17-35-22/h2,4,6,8,17-18H,3,9-16,19H2,1H3.
What are the key properties of 4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
4-[3-[3-[4-chloro-3-(2-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine has a molecular weight of 545.13 g/mol, XLogP of 3.70, 6 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-thiophen-2-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is sourced from PubChem (CID 25024777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).