N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide

C21H15BrCl2N4O2 — CID 4061034

About N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide

N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 4061034) has the molecular formula C21H15BrCl2N4O2 and a molecular weight of 506.19 g/mol. Its IUPAC name is N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 4061034
• Molecular Formula: C21H15BrCl2N4O2
• Molecular Weight: 506.19 g/mol
• Exact Mass: 503.98
• IUPAC Name: N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
• SMILES: C#CCOc1ccc(Br)c(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)c1
• InChI: InChI=1S/C21H15BrCl2N4O2/c1-2-9-30-17-5-6-18(22)15(10-17)12-25-26-21(29)20-7-8-28(27-20)13-14-3-4-16(23)11-19(14)24/h1,3-8,10-12H,9,13H2,(H,26,29)
• InChIKey: DRFGEJFASMMPQI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.19
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide (CID 4061034) is N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide is C#CCOc1ccc(Br)c(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)c1.

What is the InChIKey of N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?

The InChIKey is DRFGEJFASMMPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2N4O2/c1-2-9-30-17-5-6-18(22)15(10-17)12-25-26-21(29)20-7-8-28(27-20)13-14-3-4-16(23)11-19(14)24/h1,3-8,10-12H,9,13H2,(H,26,29).

What are the key properties of N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?

N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 506.19 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4061034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).