3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile

C29H26F2N6O4 — CID 118615262

About 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile

3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile (PubChem CID 118615262) has the molecular formula C29H26F2N6O4 and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile
• PubChem CID: 118615262
• Molecular Formula: C29H26F2N6O4
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.20
• IUPAC Name: 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile
• SMILES: COc1cc2c(cc1-c1nn(C)cc1C#N)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C29H26F2N6O4/c1-29(2)15-40-6-5-36(29)28(38)26-22-14-41-24-11-23(39-4)20(25-16(12-32)13-35(3)33-25)10-21(24)27(22)37(34-26)19-8-17(30)7-18(31)9-19/h7-11,13H,5-6,14-15H2,1-4H3
• InChIKey: JXDCUJYNJXAOEQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 107.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile?

The IUPAC name of 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile (CID 118615262) is 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile.

What is the SMILES notation for 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile?

The canonical SMILES for 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile is COc1cc2c(cc1-c1nn(C)cc1C#N)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile?

The InChIKey is JXDCUJYNJXAOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O4/c1-29(2)15-40-6-5-36(29)28(38)26-22-14-41-24-11-23(39-4)20(25-16(12-32)13-35(3)33-25)10-21(24)27(22)37(34-26)19-8-17(30)7-18(31)9-19/h7-11,13H,5-6,14-15H2,1-4H3.

What are the key properties of 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile?

3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile has a molecular weight of 560.56 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 118615262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).