2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide

C22H15ClN8O3 — CID 41241905

About 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide

2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide (PubChem CID 41241905) has the molecular formula C22H15ClN8O3 and a molecular weight of 474.87 g/mol. Its IUPAC name is 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide
• PubChem CID: 41241905
• Molecular Formula: C22H15ClN8O3
• Molecular Weight: 474.87 g/mol
• Exact Mass: 474.10
• IUPAC Name: 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide
• SMILES: Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ncnc3c2cnn3-c2ccccc2)n1
• InChI: InChI=1S/C22H15ClN8O3/c1-13-9-19(27-22(32)16-10-15(31(33)34)7-8-18(16)23)30(28-13)21-17-11-26-29(20(17)24-12-25-21)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,32)
• InChIKey: SCOVQUJRIOYTRB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 133.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.87
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide (CID 41241905) is 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ncnc3c2cnn3-c2ccccc2)n1.

What is the InChIKey of 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide?

The InChIKey is SCOVQUJRIOYTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN8O3/c1-13-9-19(27-22(32)16-10-15(31(33)34)7-8-18(16)23)30(28-13)21-17-11-26-29(20(17)24-12-25-21)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,32).

What are the key properties of 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide?

2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide has a molecular weight of 474.87 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide is sourced from PubChem (CID 41241905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).