[1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

C28H27ClFN5O4 — CID 118615270

About [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

[1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 118615270) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• PubChem CID: 118615270
• Molecular Formula: C28H27ClFN5O4
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.17
• IUPAC Name: [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• SMILES: COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(Cl)c1)CO2
• InChI: InChI=1S/C28H27ClFN5O4/c1-28(2)15-38-8-7-34(28)27(36)25-21-14-39-24-13-23(37-4)19(22-5-6-33(3)31-22)12-20(24)26(21)35(32-25)18-10-16(29)9-17(30)11-18/h5-6,9-13H,7-8,14-15H2,1-4H3
• InChIKey: SUZVVFYFBIRJER-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 83.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The IUPAC name of [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 118615270) is [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

What is the SMILES notation for [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The canonical SMILES for [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(Cl)c1)CO2.

What is the InChIKey of [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The InChIKey is SUZVVFYFBIRJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-28(2)15-38-8-7-34(28)27(36)25-21-14-39-24-13-23(37-4)19(22-5-6-33(3)31-22)12-20(24)26(21)35(32-25)18-10-16(29)9-17(30)11-18/h5-6,9-13H,7-8,14-15H2,1-4H3.

What are the key properties of [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

[1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 552.01 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 118615270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).