1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide

C21H15Cl2N5O4S — CID 4842707

About 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide

1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide (PubChem CID 4842707) has the molecular formula C21H15Cl2N5O4S and a molecular weight of 504.36 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide.

Molecular Properties

• Compound Name: 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide
• PubChem CID: 4842707
• Molecular Formula: C21H15Cl2N5O4S
• Molecular Weight: 504.36 g/mol
• Exact Mass: 503.02
• IUPAC Name: 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)cc12
• InChI: InChI=1S/C21H15Cl2N5O4S/c1-11-14-9-18(20(30)25-24-19(29)12-5-7-13(8-6-12)28(31)32)33-21(14)27(26-11)10-15-16(22)3-2-4-17(15)23/h2-9H,10H2,1H3,(H,24,29)(H,25,30)
• InChIKey: ISIJUSSIHRCDLA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
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 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide?

The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide (CID 4842707) is 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide.

What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide?

The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide is Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)cc12.

What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide?

The InChIKey is ISIJUSSIHRCDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O4S/c1-11-14-9-18(20(30)25-24-19(29)12-5-7-13(8-6-12)28(31)32)33-21(14)27(26-11)10-15-16(22)3-2-4-17(15)23/h2-9H,10H2,1H3,(H,24,29)(H,25,30).

What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide?

1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide has a molecular weight of 504.36 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-dichlorophenyl)methyl]-3-methyl-N'-(4-nitrobenzoyl)thieno[3,2-d]pyrazole-5-carbohydrazide is sourced from PubChem (CID 4842707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).