[4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate

C26H20N4O4S — CID 4248563

About [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 4248563) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 4248563
• Molecular Formula: C26H20N4O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.12
• IUPAC Name: [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(C)cc4)c32)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C26H20N4O4S/c1-14-5-7-15(8-6-14)23-22-21(17(13-27)24(28)34-25(22)30-29-23)16-9-10-18(19(12-16)32-2)33-26(31)20-4-3-11-35-20/h3-12,21H,28H2,1-2H3,(H,29,30)
• InChIKey: OBMGVWQNYSXAPQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 123.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 4248563) is [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate.

What is the SMILES notation for [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate?

The canonical SMILES for [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(C)cc4)c32)ccc1OC(=O)c1cccs1.

What is the InChIKey of [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate?

The InChIKey is OBMGVWQNYSXAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-14-5-7-15(8-6-14)23-22-21(17(13-27)24(28)34-25(22)30-29-23)16-9-10-18(19(12-16)32-2)33-26(31)20-4-3-11-35-20/h3-12,21H,28H2,1-2H3,(H,29,30).

What are the key properties of [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate?

[4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4248563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).