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

C21H17ClN4O — CID 1112689

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

(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1112689) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 1112689
• Molecular Formula: C21H17ClN4O
• Molecular Weight: 376.85 g/mol
• Exact Mass: 376.11
• IUPAC Name: (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
• InChI: InChI=1S/C21H17ClN4O/c1-13-18-19(15-7-9-16(22)10-8-15)17(11-23)20(24)27-21(18)26(25-13)12-14-5-3-2-4-6-14/h2-10,19H,12,24H2,1H3/t19-/m0/s1
• InChIKey: QLRBEASDNQIIFH-IBGZPJMESA-N
• XLogP: 4.11
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.85
LogP ≤ 5	4.11
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-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1112689) is (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2.

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

The InChIKey is QLRBEASDNQIIFH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-13-18-19(15-7-9-16(22)10-8-15)17(11-23)20(24)27-21(18)26(25-13)12-14-5-3-2-4-6-14/h2-10,19H,12,24H2,1H3/t19-/m0/s1.

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

(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1112689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).