1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H27ClN4O4 — CID 130247084

About 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247084) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247084
• Molecular Formula: C28H27ClN4O4
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.17
• IUPAC Name: 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCC)c32)C1
• InChI: InChI=1S/C28H27ClN4O4/c1-4-25(34)32-14-13-19(17-32)33-28-21(15-30-16-24(28)36-5-2)27(31-33)18-9-11-20(12-10-18)37-23-8-6-7-22(35-3)26(23)29/h4,6-12,15-16,19H,1,5,13-14,17H2,2-3H3
• InChIKey: NVHYWNMJWXOEKV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247084) is 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCC)c32)C1.

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

The InChIKey is NVHYWNMJWXOEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-4-25(34)32-14-13-19(17-32)33-28-21(15-30-16-24(28)36-5-2)27(31-33)18-9-11-20(12-10-18)37-23-8-6-7-22(35-3)26(23)29/h4,6-12,15-16,19H,1,5,13-14,17H2,2-3H3.

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

1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 519.00 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-ethoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).