3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide

C18H13Br3ClN7O3 — CID 158584707

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide (PubChem CID 158584707) has the molecular formula C18H13Br3ClN7O3 and a molecular weight of 650.51 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
• PubChem CID: 158584707
• Molecular Formula: C18H13Br3ClN7O3
• Molecular Weight: 650.51 g/mol
• Exact Mass: 646.83
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
• SMILES: CN(NC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(N)=O
• InChI: InChI=1S/C18H13Br3ClN7O3/c1-28(18(23)32)27-16(30)9-5-8(19)6-10(20)14(9)25-17(31)12-7-13(21)26-29(12)15-11(22)3-2-4-24-15/h2-7H,1H3,(H2,23,32)(H,25,31)(H,27,30)
• InChIKey: HTRKQTINDPJAKR-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 135.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide (CID 158584707) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide is CN(NC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(N)=O.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide?

The InChIKey is HTRKQTINDPJAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br3ClN7O3/c1-28(18(23)32)27-16(30)9-5-8(19)6-10(20)14(9)25-17(31)12-7-13(21)26-29(12)15-11(22)3-2-4-24-15/h2-7H,1H3,(H2,23,32)(H,25,31)(H,27,30).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 650.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 158584707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).