1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H26N4O3 — CID 130247747

About 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247747) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247747
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4C)cc3)c3cnccc32)C1
• InChI: InChI=1S/C27H26N4O3/c1-4-26(32)30-15-13-20(17-30)31-23-12-14-28-16-22(23)27(29-31)19-8-10-21(11-9-19)34-25-7-5-6-24(33-3)18(25)2/h4-12,14,16,20H,1,13,15,17H2,2-3H3/t20-/m1/s1
• InChIKey: KPUKDLGZKCSILG-HXUWFJFHSA-N
• XLogP: 5.17
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247747) is 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4C)cc3)c3cnccc32)C1.

What is the InChIKey of 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KPUKDLGZKCSILG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-4-26(32)30-15-13-20(17-30)31-23-12-14-28-16-22(23)27(29-31)19-8-10-21(11-9-19)34-25-7-5-6-24(33-3)18(25)2/h4-12,14,16,20H,1,13,15,17H2,2-3H3/t20-/m1/s1.

What are the key properties of 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 454.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[4-(3-methoxy-2-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).