N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide

C22H16ClF2N5O3 — CID 19501661

About N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide

N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide (PubChem CID 19501661) has the molecular formula C22H16ClF2N5O3 and a molecular weight of 471.85 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
• PubChem CID: 19501661
• Molecular Formula: C22H16ClF2N5O3
• Molecular Weight: 471.85 g/mol
• Exact Mass: 471.09
• IUPAC Name: N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
• SMILES: Cc1nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2nc(-c3ccccc3)cc(C(F)F)c12
• InChI: InChI=1S/C22H16ClF2N5O3/c1-12-20-15(21(24)25)10-18(13-5-3-2-4-6-13)27-22(20)29(28-12)11-19(31)26-17-8-7-14(30(32)33)9-16(17)23/h2-10,21H,11H2,1H3,(H,26,31)
• InChIKey: SYUPZEITDVKRPD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide?

The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide (CID 19501661) is N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide.

What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide?

The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide is Cc1nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2nc(-c3ccccc3)cc(C(F)F)c12.

What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide?

The InChIKey is SYUPZEITDVKRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O3/c1-12-20-15(21(24)25)10-18(13-5-3-2-4-6-13)27-22(20)29(28-12)11-19(31)26-17-8-7-14(30(32)33)9-16(17)23/h2-10,21H,11H2,1H3,(H,26,31).

What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide?

N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide has a molecular weight of 471.85 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19501661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).