(4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C20H11BrF4N4O — CID 1114934

About (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1114934) has the molecular formula C20H11BrF4N4O and a molecular weight of 479.23 g/mol. Its IUPAC name is (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 1114934
• Molecular Formula: C20H11BrF4N4O
• Molecular Weight: 479.23 g/mol
• Exact Mass: 478.01
• IUPAC Name: (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: N#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)[C@H]1c1cc(Br)ccc1F
• InChI: InChI=1S/C20H11BrF4N4O/c21-10-6-7-14(22)12(8-10)15-13(9-26)18(27)30-19-16(15)17(20(23,24)25)28-29(19)11-4-2-1-3-5-11/h1-8,15H,27H2/t15-/m0/s1
• InChIKey: OPLOKHAAZLNJTH-HNNXBMFYSA-N
• XLogP: 5.01
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.23
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1114934) is (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccc2)[C@H]1c1cc(Br)ccc1F.

What is the InChIKey of (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is OPLOKHAAZLNJTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H11BrF4N4O/c21-10-6-7-14(22)12(8-10)15-13(9-26)18(27)30-19-16(15)17(20(23,24)25)28-29(19)11-4-2-1-3-5-11/h1-8,15H,27H2/t15-/m0/s1.

What are the key properties of (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

(4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 479.23 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1114934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).