3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid

C26H24N4O7 — CID 50888849

About 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid

3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (PubChem CID 50888849) has the molecular formula C26H24N4O7 and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
• PubChem CID: 50888849
• Molecular Formula: C26H24N4O7
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.16
• IUPAC Name: 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
• SMILES: CCOC(=O)COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(C(=O)O)c2)cc1OC
• InChI: InChI=1S/C26H24N4O7/c1-4-35-21(31)13-36-19-9-8-15(11-20(19)34-3)23-18(12-27)24(28)37-25-22(23)14(2)29-30(25)17-7-5-6-16(10-17)26(32)33/h5-11,23H,4,13,28H2,1-3H3,(H,32,33)
• InChIKey: LGLWQXBYESGACB-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 158.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?

The IUPAC name of 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid (CID 50888849) is 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?

The canonical SMILES for 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is CCOC(=O)COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(C(=O)O)c2)cc1OC.

What is the InChIKey of 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?

The InChIKey is LGLWQXBYESGACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-4-35-21(31)13-36-19-9-8-15(11-20(19)34-3)23-18(12-27)24(28)37-25-22(23)14(2)29-30(25)17-7-5-6-16(10-17)26(32)33/h5-11,23H,4,13,28H2,1-3H3,(H,32,33).

What are the key properties of 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid?

3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid has a molecular weight of 504.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50888849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).