1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C31H31ClN4O5 — CID 146616152

About 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146616152) has the molecular formula C31H31ClN4O5 and a molecular weight of 575.07 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146616152
• Molecular Formula: C31H31ClN4O5
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.20
• IUPAC Name: 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC4CCOC4)c32)C1
• InChI: InChI=1S/C31H31ClN4O5/c1-3-28(37)35-14-5-6-21(18-35)36-31-24(16-33-17-27(31)41-23-13-15-39-19-23)30(34-36)20-9-11-22(12-10-20)40-26-8-4-7-25(38-2)29(26)32/h3-4,7-12,16-17,21,23H,1,5-6,13-15,18-19H2,2H3
• InChIKey: CGQNOKRLHHCLST-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 87.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.07
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 146616152) is 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC4CCOC4)c32)C1.

What is the InChIKey of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is CGQNOKRLHHCLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O5/c1-3-28(37)35-14-5-6-21(18-35)36-31-24(16-33-17-27(31)41-23-13-15-39-19-23)30(34-36)20-9-11-22(12-10-20)40-26-8-4-7-25(38-2)29(26)32/h3-4,7-12,16-17,21,23H,1,5-6,13-15,18-19H2,2H3.

What are the key properties of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 575.07 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146616152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).