6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C26H28N4O3 — CID 3966594

About 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3966594) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 3966594
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: CCCCOc1ccc(-c2[nH]nc3c2C(c2ccccc2OCCC)C(C#N)=C(N)O3)cc1
• InChI: InChI=1S/C26H28N4O3/c1-3-5-15-31-18-12-10-17(11-13-18)24-23-22(19-8-6-7-9-21(19)32-14-4-2)20(16-27)25(28)33-26(23)30-29-24/h6-13,22H,3-5,14-15,28H2,1-2H3,(H,29,30)
• InChIKey: BQRJPBUEQPQMKX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3966594) is 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCCCOc1ccc(-c2[nH]nc3c2C(c2ccccc2OCCC)C(C#N)=C(N)O3)cc1.

What is the InChIKey of 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is BQRJPBUEQPQMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-5-15-31-18-12-10-17(11-13-18)24-23-22(19-8-6-7-9-21(19)32-14-4-2)20(16-27)25(28)33-26(23)30-29-24/h6-13,22H,3-5,14-15,28H2,1-2H3,(H,29,30).

What are the key properties of 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 444.54 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3966594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).