3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid

C23H25ClN6O4S — CID 137253028

About 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid

3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid (PubChem CID 137253028) has the molecular formula C23H25ClN6O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid
• PubChem CID: 137253028
• Molecular Formula: C23H25ClN6O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.13
• IUPAC Name: 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid
• SMILES: COc1nc(-c2ccccc2Cl)cc2[nH]c(-c3c(C#N)c(C(C)(C)C)nn3C)nc12.CS(=O)(=O)O
• InChI: InChI=1S/C22H21ClN6O.CH4O3S/c1-22(2,3)19-13(11-24)18(29(4)28-19)20-25-16-10-15(12-8-6-7-9-14(12)23)26-21(30-5)17(16)27-20;1-5(2,3)4/h6-10H,1-5H3,(H,25,27);1H3,(H,2,3,4)
• InChIKey: SFEIJDQLHSXCLY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 146.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid?

The IUPAC name of 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid (CID 137253028) is 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid.

What is the SMILES notation for 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid?

The canonical SMILES for 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid is COc1nc(-c2ccccc2Cl)cc2[nH]c(-c3c(C#N)c(C(C)(C)C)nn3C)nc12.CS(=O)(=O)O.

What is the InChIKey of 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid?

The InChIKey is SFEIJDQLHSXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O.CH4O3S/c1-22(2,3)19-13(11-24)18(29(4)28-19)20-25-16-10-15(12-8-6-7-9-14(12)23)26-21(30-5)17(16)27-20;1-5(2,3)4/h6-10H,1-5H3,(H,25,27);1H3,(H,2,3,4).

What are the key properties of 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid?

3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid has a molecular weight of 517.01 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[6-(2-chlorophenyl)-4-methoxy-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazole-4-carbonitrile;methanesulfonic acid is sourced from PubChem (CID 137253028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).