5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C24H17ClN4O4S — CID 4062818

About 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4062818) has the molecular formula C24H17ClN4O4S and a molecular weight of 492.94 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
• PubChem CID: 4062818
• Molecular Formula: C24H17ClN4O4S
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.07
• IUPAC Name: 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
• SMILES: O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H17ClN4O4S/c25-15-6-11-22(29(31)32)19(12-15)24(30)26-23-20-13-34-14-21(20)27-28(23)16-7-9-18(10-8-16)33-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,26,30)
• InChIKey: BIIAHRIGGWPXPP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The IUPAC name of 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4062818) is 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

What is the SMILES notation for 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The canonical SMILES for 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The InChIKey is BIIAHRIGGWPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O4S/c25-15-6-11-22(29(31)32)19(12-15)24(30)26-23-20-13-34-14-21(20)27-28(23)16-7-9-18(10-8-16)33-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,26,30).

What are the key properties of 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 492.94 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4062818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).