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

C31H28Cl2N5O5+ — CID 118615713

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

5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile (PubChem CID 118615713) has the molecular formula C31H28Cl2N5O5+ and a molecular weight of 621.50 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile
• PubChem CID: 118615713
• Molecular Formula: C31H28Cl2N5O5+
• Molecular Weight: 621.50 g/mol
• Exact Mass: 620.15
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile
• SMILES: COc1cc2c(cc1-c1cc(C#N)c[n+](OC)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C31H28Cl2N5O5/c1-31(2)17-42-6-5-37(31)30(39)28-25-16-43-27-12-26(40-3)23(19-7-18(13-34)14-36(15-19)41-4)11-24(27)29(25)38(35-28)22-9-20(32)8-21(33)10-22/h7-12,14-15H,5-6,16-17H2,1-4H3/q+1
• InChIKey: ZRMZSABTJBXLTR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.50
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile (CID 118615713) is 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile.

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

The canonical SMILES for 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile is COc1cc2c(cc1-c1cc(C#N)c[n+](OC)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

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

The InChIKey is ZRMZSABTJBXLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N5O5/c1-31(2)17-42-6-5-37(31)30(39)28-25-16-43-27-12-26(40-3)23(19-7-18(13-34)14-36(15-19)41-4)11-24(27)29(25)38(35-28)22-9-20(32)8-21(33)10-22/h7-12,14-15H,5-6,16-17H2,1-4H3/q+1.

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

5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile has a molecular weight of 621.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 118615713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).