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

C27H22N4O6S — CID 5164995

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

[4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate (PubChem CID 5164995) has the molecular formula C27H22N4O6S and a molecular weight of 530.56 g/mol. Its IUPAC name is [4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 5164995
• Molecular Formula: C27H22N4O6S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.13
• IUPAC Name: [4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate
• SMILES: COc1ccc(-c2[nH]nc3c2C(c2cc(OC)c(OC(=O)c4cccs4)c(OC)c2)C(C#N)=C(N)O3)cc1
• InChI: InChI=1S/C27H22N4O6S/c1-33-16-8-6-14(7-9-16)23-22-21(17(13-28)25(29)37-26(22)31-30-23)15-11-18(34-2)24(19(12-15)35-3)36-27(32)20-5-4-10-38-20/h4-12,21H,29H2,1-3H3,(H,30,31)
• InChIKey: SLRBHAOPFYAKJS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 141.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate (CID 5164995) is [4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate is COc1ccc(-c2[nH]nc3c2C(c2cc(OC)c(OC(=O)c4cccs4)c(OC)c2)C(C#N)=C(N)O3)cc1.

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

The InChIKey is SLRBHAOPFYAKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6S/c1-33-16-8-6-14(7-9-16)23-22-21(17(13-28)25(29)37-26(22)31-30-23)15-11-18(34-2)24(19(12-15)35-3)36-27(32)20-5-4-10-38-20/h4-12,21H,29H2,1-3H3,(H,30,31).

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

[4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate has a molecular weight of 530.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2,6-dimethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5164995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).