3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide

C15H12BrClN6O4 — CID 175196750

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide (PubChem CID 175196750) has the molecular formula C15H12BrClN6O4 and a molecular weight of 455.66 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide
• PubChem CID: 175196750
• Molecular Formula: C15H12BrClN6O4
• Molecular Weight: 455.66 g/mol
• Exact Mass: 453.98
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide
• SMILES: NNC(=O)C(=O)C(=O)C1(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)CC1
• InChI: InChI=1S/C15H12BrClN6O4/c16-9-6-8(23(22-9)12-7(17)2-1-5-19-12)13(26)20-15(3-4-15)11(25)10(24)14(27)21-18/h1-2,5-6H,3-4,18H2,(H,20,26)(H,21,27)
• InChIKey: HJRCAXJZANTOHW-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 149.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.66
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide (CID 175196750) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide is NNC(=O)C(=O)C(=O)C1(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)CC1.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide?

The InChIKey is HJRCAXJZANTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN6O4/c16-9-6-8(23(22-9)12-7(17)2-1-5-19-12)13(26)20-15(3-4-15)11(25)10(24)14(27)21-18/h1-2,5-6H,3-4,18H2,(H,20,26)(H,21,27).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide has a molecular weight of 455.66 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[1-(3-hydrazinyl-2,3-dioxopropanoyl)cyclopropyl]pyrazole-5-carboxamide is sourced from PubChem (CID 175196750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).