1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one)

C82H75FN12O4 — CID 158927335

About 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one)

1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one) (PubChem CID 158927335) has the molecular formula C82H75FN12O4 and a molecular weight of 1311.58 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one).

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one)
• PubChem CID: 158927335
• Molecular Formula: C82H75FN12O4
• Molecular Weight: 1311.58 g/mol
• Exact Mass: 1310.60
• IUPAC Name: 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one)
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=C)c4ccccc4)cc3)c3cnccc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=C)c4ccccc4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1
• InChI: InChI=1S/2C28H26N4O.C26H23FN4O2/c2*1-3-27(33)31-17-7-10-24(19-31)32-26-15-16-29-18-25(26)28(30-32)23-13-11-22(12-14-23)20(2)21-8-5-4-6-9-21;1-2-25(32)30-14-12-20(16-30)31-24-11-13-28-15-22(24)26(29-31)18-7-9-21(10-8-18)33-17-19-5-3-4-6-23(19)27/h2*3-6,8-9,11-16,18,24H,1-2,7,10,17,19H2;2-11,13,15,20H,1,12,14,16-17H2/t;;20-/m..1/s1
• InChIKey: JIPMXXIPAZPEOM-WXLGCULRSA-N
• XLogP: 15.79
• TPSA: 162.29 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.58
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one)?

The IUPAC name of 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one) (CID 158927335) is 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one).

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

The canonical SMILES for 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one) is C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=C)c4ccccc4)cc3)c3cnccc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=C)c4ccccc4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1.

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

The InChIKey is JIPMXXIPAZPEOM-WXLGCULRSA-N. The full InChI is InChI=1S/2C28H26N4O.C26H23FN4O2/c2*1-3-27(33)31-17-7-10-24(19-31)32-26-15-16-29-18-25(26)28(30-32)23-13-11-22(12-14-23)20(2)21-8-5-4-6-9-21;1-2-25(32)30-14-12-20(16-30)31-24-11-13-28-15-22(24)26(29-31)18-7-9-21(10-8-18)33-17-19-5-3-4-6-23(19)27/h2*3-6,8-9,11-16,18,24H,1-2,7,10,17,19H2;2-11,13,15,20H,1,12,14,16-17H2/t;;20-/m..1/s1.

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

1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one) has a molecular weight of 1311.58 g/mol, XLogP of 15.79, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[3-[3-[4-(1-phenylethenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 158927335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).