3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid

C29H29N3O4S2 — CID 57476492

About 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid

3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid (PubChem CID 57476492) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid
• PubChem CID: 57476492
• Molecular Formula: C29H29N3O4S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.16
• IUPAC Name: 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid
• SMILES: CCc1cc2c(c(C)n1)c(-c1ccc(OC)cc1)nn2Cc1ccc(-c2cc(C)sc2S(=O)(=O)O)c(C)c1
• InChI: InChI=1S/C29H29N3O4S2/c1-6-22-15-26-27(19(4)30-22)28(21-8-10-23(36-5)11-9-21)31-32(26)16-20-7-12-24(17(2)13-20)25-14-18(3)37-29(25)38(33,34)35/h7-15H,6,16H2,1-5H3,(H,33,34,35)
• InChIKey: MDUPLXCEZVAPKM-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid?

The IUPAC name of 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid (CID 57476492) is 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid.

What is the SMILES notation for 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid?

The canonical SMILES for 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid is CCc1cc2c(c(C)n1)c(-c1ccc(OC)cc1)nn2Cc1ccc(-c2cc(C)sc2S(=O)(=O)O)c(C)c1.

What is the InChIKey of 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid?

The InChIKey is MDUPLXCEZVAPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-6-22-15-26-27(19(4)30-22)28(21-8-10-23(36-5)11-9-21)31-32(26)16-20-7-12-24(17(2)13-20)25-14-18(3)37-29(25)38(33,34)35/h7-15H,6,16H2,1-5H3,(H,33,34,35).

What are the key properties of 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid?

3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid has a molecular weight of 547.70 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid is sourced from PubChem (CID 57476492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).