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

C21H16BrClN4O3 — CID 2196634

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

(4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2196634) has the molecular formula C21H16BrClN4O3 and a molecular weight of 487.74 g/mol. Its IUPAC name is (4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 2196634
• Molecular Formula: C21H16BrClN4O3
• Molecular Weight: 487.74 g/mol
• Exact Mass: 486.01
• IUPAC Name: (4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)cc(Br)c1O
• InChI: InChI=1S/C21H16BrClN4O3/c1-10-17-18(11-6-15(22)19(28)16(7-11)29-2)14(9-24)20(25)30-21(17)27(26-10)13-5-3-4-12(23)8-13/h3-8,18,28H,25H2,1-2H3/t18-/m0/s1
• InChIKey: XDKJGVLCNWBJLA-SFHVURJKSA-N
• XLogP: 4.53
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of (4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2196634) is (4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)cc(Br)c1O.

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

The InChIKey is XDKJGVLCNWBJLA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16BrClN4O3/c1-10-17-18(11-6-15(22)19(28)16(7-11)29-2)14(9-24)20(25)30-21(17)27(26-10)13-5-3-4-12(23)8-13/h3-8,18,28H,25H2,1-2H3/t18-/m0/s1.

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

(4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 487.74 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2196634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).