3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid

C23H22FN3O3S2 — CID 87490769

About 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid

3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid (PubChem CID 87490769) has the molecular formula C23H22FN3O3S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid
• PubChem CID: 87490769
• Molecular Formula: C23H22FN3O3S2
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.11
• IUPAC Name: 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid
• SMILES: Cc1cc2c(c(C)n1)c(C1CC1)nn2Cc1ccc(-c2cc(C)sc2S(=O)(=O)O)c(F)c1
• InChI: InChI=1S/C23H22FN3O3S2/c1-12-8-20-21(14(3)25-12)22(16-5-6-16)26-27(20)11-15-4-7-17(19(24)10-15)18-9-13(2)31-23(18)32(28,29)30/h4,7-10,16H,5-6,11H2,1-3H3,(H,28,29,30)
• InChIKey: CRDHDHCRDNQEQJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid?

The IUPAC name of 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid (CID 87490769) is 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid.

What is the SMILES notation for 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid?

The canonical SMILES for 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid is Cc1cc2c(c(C)n1)c(C1CC1)nn2Cc1ccc(-c2cc(C)sc2S(=O)(=O)O)c(F)c1.

What is the InChIKey of 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid?

The InChIKey is CRDHDHCRDNQEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S2/c1-12-8-20-21(14(3)25-12)22(16-5-6-16)26-27(20)11-15-4-7-17(19(24)10-15)18-9-13(2)31-23(18)32(28,29)30/h4,7-10,16H,5-6,11H2,1-3H3,(H,28,29,30).

What are the key properties of 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid?

3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid has a molecular weight of 471.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-cyclopropyl-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-fluorophenyl]-5-methylthiophene-2-sulfonic acid is sourced from PubChem (CID 87490769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).