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

C25H26N4O4 — CID 3507390

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

6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3507390) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 3507390
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: CCCc1nn(-c2ccccc2)c2c1C(c1cc(OC)c(OC)c(OC)c1)C(C#N)=C(N)O2
• InChI: InChI=1S/C25H26N4O4/c1-5-9-18-22-21(15-12-19(30-2)23(32-4)20(13-15)31-3)17(14-26)24(27)33-25(22)29(28-18)16-10-7-6-8-11-16/h6-8,10-13,21H,5,9,27H2,1-4H3
• InChIKey: YMRRZKAFBFZPTE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3507390) is 6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for 6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCCc1nn(-c2ccccc2)c2c1C(c1cc(OC)c(OC)c(OC)c1)C(C#N)=C(N)O2.

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

The InChIKey is YMRRZKAFBFZPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-5-9-18-22-21(15-12-19(30-2)23(32-4)20(13-15)31-3)17(14-26)24(27)33-25(22)29(28-18)16-10-7-6-8-11-16/h6-8,10-13,21H,5,9,27H2,1-4H3.

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

6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-phenyl-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3507390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).