(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C22H20N4O3 — CID 1252596

About (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1252596) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 1252596
• Molecular Formula: C22H20N4O3
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.15
• IUPAC Name: (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1
• InChI: InChI=1S/C22H20N4O3/c1-13-19-20(16-11-15(27-2)9-10-18(16)28-3)17(12-23)21(24)29-22(19)26(25-13)14-7-5-4-6-8-14/h4-11,20H,24H2,1-3H3/t20-/m1/s1
• InChIKey: LMVLROZSFRDAHA-HXUWFJFHSA-N
• XLogP: 3.42
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
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 (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1252596) is (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1.

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

The InChIKey is LMVLROZSFRDAHA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13-19-20(16-11-15(27-2)9-10-18(16)28-3)17(12-23)21(24)29-22(19)26(25-13)14-7-5-4-6-8-14/h4-11,20H,24H2,1-3H3/t20-/m1/s1.

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

(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1252596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).