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]benzaldehyde

C29H31ClN4O4S — CID 25025765

IUPAC3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzaldehyde
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(C=O)c4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H31ClN4O4S/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/h2,4-5,8-9,18-19,21H,3,10-17,20H2,1H3
InChIKeyVBEFHTYVJAVFNC-UHFFFAOYSA-N
MW567.11 g/mol
LogP3.46
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]benzaldehyde

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]benzaldehyde (PubChem CID 25025765) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 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]benzaldehyde.

Molecular Properties

Compound Name3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzaldehyde
PubChem CID25025765
Molecular FormulaC29H31ClN4O4S
Molecular Weight567.11 g/mol
Exact Mass566.18
IUPAC Name3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzaldehyde
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(C=O)c4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H31ClN4O4S/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/h2,4-5,8-9,18-19,21H,3,10-17,20H2,1H3
InChIKeyVBEFHTYVJAVFNC-UHFFFAOYSA-N
XLogP3.46
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]benzaldehyde?
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]benzaldehyde (CID 25025765) 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]benzaldehyde.
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]benzaldehyde?
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]benzaldehyde is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(C=O)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]benzaldehyde?
The InChIKey is VBEFHTYVJAVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/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/h2,4-5,8-9,18-19,21H,3,10-17,20H2,1H3.
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]benzaldehyde?
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]benzaldehyde has a molecular weight of 567.11 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 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]benzaldehyde is sourced from PubChem (CID 25025765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).