N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C26H22Cl2N6O2 — CID 19506098

About N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19506098) has the molecular formula C26H22Cl2N6O2 and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• PubChem CID: 19506098
• Molecular Formula: C26H22Cl2N6O2
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.12
• IUPAC Name: N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• SMILES: COc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1
• InChI: InChI=1S/C26H22Cl2N6O2/c1-16-24-20(17-7-9-19(36-2)10-8-17)11-12-29-26(24)34(31-16)15-23(35)30-25-22(28)14-33(32-25)13-18-5-3-4-6-21(18)27/h3-12,14H,13,15H2,1-2H3,(H,30,32,35)
• InChIKey: AARYTYLCXLDTBW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The IUPAC name of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19506098) is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

What is the SMILES notation for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The canonical SMILES for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is COc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1.

What is the InChIKey of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The InChIKey is AARYTYLCXLDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O2/c1-16-24-20(17-7-9-19(36-2)10-8-17)11-12-29-26(24)34(31-16)15-23(35)30-25-22(28)14-33(32-25)13-18-5-3-4-6-21(18)27/h3-12,14H,13,15H2,1-2H3,(H,30,32,35).

What are the key properties of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 521.41 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19506098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).