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

C22H20N4O3 — CID 4029023

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

6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 4029023) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 4029023
• Molecular Formula: C22H20N4O3
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.15
• IUPAC Name: 6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: CCCc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)C(C#N)=C(N)O2
• InChI: InChI=1S/C22H20N4O3/c1-2-6-16-20-19(13-9-10-17(27)18(28)11-13)15(12-23)21(24)29-22(20)26(25-16)14-7-4-3-5-8-14/h3-5,7-11,19,27-28H,2,6,24H2,1H3
• InChIKey: HUTVUFKXPDGNGO-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 117.32 Ų
• H-Bond Donors: 3
• 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	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 4029023) is 6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for 6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCCc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)C(C#N)=C(N)O2.

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

The InChIKey is HUTVUFKXPDGNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-2-6-16-20-19(13-9-10-17(27)18(28)11-13)15(12-23)21(24)29-22(20)26(25-16)14-7-4-3-5-8-14/h3-5,7-11,19,27-28H,2,6,24H2,1H3.

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

6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-(3,4-dihydroxyphenyl)-1-phenyl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 4029023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).