[(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate

C25H19BrCl2N6O3 — CID 71724082

About [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate

[(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate (PubChem CID 71724082) has the molecular formula C25H19BrCl2N6O3 and a molecular weight of 602.28 g/mol. Its IUPAC name is [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate.

Molecular Properties

• Compound Name: [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
• PubChem CID: 71724082
• Molecular Formula: C25H19BrCl2N6O3
• Molecular Weight: 602.28 g/mol
• Exact Mass: 600.01
• IUPAC Name: [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
• SMILES: Cc1ccccc1/C(N)=N\OC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H19BrCl2N6O3/c1-13-6-3-4-7-16(13)22(29)33-37-25(36)17-11-15(27)10-14(2)21(17)31-24(35)19-12-20(26)32-34(19)23-18(28)8-5-9-30-23/h3-12H,1-2H3,(H2,29,33)(H,31,35)
• InChIKey: HUCJKGHUSIYPMX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.28
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

The IUPAC name of [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate (CID 71724082) is [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate.

What is the SMILES notation for [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

The canonical SMILES for [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate is Cc1ccccc1/C(N)=N\OC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

The InChIKey is HUCJKGHUSIYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2N6O3/c1-13-6-3-4-7-16(13)22(29)33-37-25(36)17-11-15(27)10-14(2)21(17)31-24(35)19-12-20(26)32-34(19)23-18(28)8-5-9-30-23/h3-12H,1-2H3,(H2,29,33)(H,31,35).

What are the key properties of [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

[(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate has a molecular weight of 602.28 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate is sourced from PubChem (CID 71724082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).