N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide

C18H8BrClF3N7O4S — CID 170783587

About N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide

N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide (PubChem CID 170783587) has the molecular formula C18H8BrClF3N7O4S and a molecular weight of 590.73 g/mol. Its IUPAC name is N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
• PubChem CID: 170783587
• Molecular Formula: C18H8BrClF3N7O4S
• Molecular Weight: 590.73 g/mol
• Exact Mass: 588.92
• IUPAC Name: N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide
• SMILES: O=C(NNC(=O)c1cc(Br)nn1-c1ncccc1Cl)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
• InChI: InChI=1S/C18H8BrClF3N7O4S/c19-12-6-11(29(28-12)14-8(20)2-1-3-24-14)15(31)26-27-16(32)17-25-9-4-7(18(21,22)23)5-10(30(33)34)13(9)35-17/h1-6H,(H,26,31)(H,27,32)
• InChIKey: SMKKLYSRRRJWPE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
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 N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?

The IUPAC name of N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide (CID 170783587) is N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide.

What is the SMILES notation for N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?

The canonical SMILES for N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide is O=C(NNC(=O)c1cc(Br)nn1-c1ncccc1Cl)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1.

What is the InChIKey of N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?

The InChIKey is SMKKLYSRRRJWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrClF3N7O4S/c19-12-6-11(29(28-12)14-8(20)2-1-3-24-14)15(31)26-27-16(32)17-25-9-4-7(18(21,22)23)5-10(30(33)34)13(9)35-17/h1-6H,(H,26,31)(H,27,32).

What are the key properties of N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide?

N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide has a molecular weight of 590.73 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carbohydrazide is sourced from PubChem (CID 170783587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).