[3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol

C29H33ClN4O4S — CID 25024581

IUPAC[3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(CO)c4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H33ClN4O4S/c1-39(36,37)33-13-10-28-26(20-33)29(31-34(28)12-3-11-32-14-16-38-17-15-32)25-8-9-27(30)24(19-25)7-6-22-4-2-5-23(18-22)21-35/h2,4-5,8-9,18-19,35H,3,10-17,20-21H2,1H3
InChIKeyCUBUHZYHLZFYNM-UHFFFAOYSA-N
MW569.13 g/mol
LogP3.14
Rot. Bonds7

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

[3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol (PubChem CID 25024581) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol
PubChem CID25024581
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name[3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(CO)c4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H33ClN4O4S/c1-39(36,37)33-13-10-28-26(20-33)29(31-34(28)12-3-11-32-14-16-38-17-15-32)25-8-9-27(30)24(19-25)7-6-22-4-2-5-23(18-22)21-35/h2,4-5,8-9,18-19,35H,3,10-17,20-21H2,1H3
InChIKeyCUBUHZYHLZFYNM-UHFFFAOYSA-N
XLogP3.14
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol?
The IUPAC name of [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol (CID 25024581) is [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol.
What is the SMILES notation for [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol?
The canonical SMILES for [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(CO)c4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol?
The InChIKey is CUBUHZYHLZFYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-39(36,37)33-13-10-28-26(20-33)29(31-34(28)12-3-11-32-14-16-38-17-15-32)25-8-9-27(30)24(19-25)7-6-22-4-2-5-23(18-22)21-35/h2,4-5,8-9,18-19,35H,3,10-17,20-21H2,1H3.
What are the key properties of [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol?
[3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol has a molecular weight of 569.13 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanol is sourced from PubChem (CID 25024581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).