2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine

C31H34F2N6O4 — CID 144982363

About 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine

2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine (PubChem CID 144982363) has the molecular formula C31H34F2N6O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine.

Molecular Properties

• Compound Name: 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine
• PubChem CID: 144982363
• Molecular Formula: C31H34F2N6O4
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.26
• IUPAC Name: 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine
• SMILES: CN1CCOCC1(C)C.COc1cc2c(cc1-c1cnn(CC(N)=O)c1)-c1c(c(C=O)nn1-c1cc(F)cc(F)c1)CC2
• InChI: InChI=1S/C24H19F2N5O3.C7H15NO/c1-34-22-4-13-2-3-18-21(12-32)29-31(17-6-15(25)5-16(26)7-17)24(18)20(13)8-19(22)14-9-28-30(10-14)11-23(27)33;1-7(2)6-9-5-4-8(7)3/h4-10,12H,2-3,11H2,1H3,(H2,27,33);4-6H2,1-3H3
• InChIKey: XDHROFIEOZERDZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine?

The IUPAC name of 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine (CID 144982363) is 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine.

What is the SMILES notation for 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine?

The canonical SMILES for 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine is CN1CCOCC1(C)C.COc1cc2c(cc1-c1cnn(CC(N)=O)c1)-c1c(c(C=O)nn1-c1cc(F)cc(F)c1)CC2.

What is the InChIKey of 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine?

The InChIKey is XDHROFIEOZERDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3.C7H15NO/c1-34-22-4-13-2-3-18-21(12-32)29-31(17-6-15(25)5-16(26)7-17)24(18)20(13)8-19(22)14-9-28-30(10-14)11-23(27)33;1-7(2)6-9-5-4-8(7)3/h4-10,12H,2-3,11H2,1H3,(H2,27,33);4-6H2,1-3H3.

What are the key properties of 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine?

2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine has a molecular weight of 592.65 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(3,5-difluorophenyl)-3-formyl-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyrazol-1-yl]acetamide;3,3,4-trimethylmorpholine is sourced from PubChem (CID 144982363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).