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

C22H18BrClN4O — CID 51566972

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

(4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 51566972) has the molecular formula C22H18BrClN4O and a molecular weight of 469.77 g/mol. Its IUPAC name is (4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 51566972
• Molecular Formula: C22H18BrClN4O
• Molecular Weight: 469.77 g/mol
• Exact Mass: 468.04
• IUPAC Name: (4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: CCCc1nn(-c2ccccc2)c2c1[C@@H](c1c(Cl)cccc1Br)C(C#N)=C(N)O2
• InChI: InChI=1S/C22H18BrClN4O/c1-2-7-17-20-18(19-15(23)10-6-11-16(19)24)14(12-25)21(26)29-22(20)28(27-17)13-8-4-3-5-9-13/h3-6,8-11,18H,2,7,26H2,1H3/t18-/m1/s1
• InChIKey: LPIGPTKUWABGRA-GOSISDBHSA-N
• XLogP: 5.46
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.77
LogP ≤ 5	5.46
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-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of (4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 51566972) is (4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCCc1nn(-c2ccccc2)c2c1[C@@H](c1c(Cl)cccc1Br)C(C#N)=C(N)O2.

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

The InChIKey is LPIGPTKUWABGRA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18BrClN4O/c1-2-7-17-20-18(19-15(23)10-6-11-16(19)24)14(12-25)21(26)29-22(20)28(27-17)13-8-4-3-5-9-13/h3-6,8-11,18H,2,7,26H2,1H3/t18-/m1/s1.

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

(4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 469.77 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-amino-4-(2-bromo-6-chlorophenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 51566972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).