[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C19H13Br2FN4O3 — CID 6872215

IUPAC[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)n[nH]1
InChIInChI=1S/C19H13Br2FN4O3/c1-10-5-16(25-24-10)18(27)26-23-9-12-6-13(20)8-15(21)17(12)29-19(28)11-3-2-4-14(22)7-11/h2-9H,1H3,(H,24,25)(H,26,27)/b23-9+
InChIKeyVANUOXRZSQCHIQ-NUGSKGIGSA-N
MW524.14 g/mol
LogP4.37
Rot. Bonds5

About [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 6872215) has the molecular formula C19H13Br2FN4O3 and a molecular weight of 524.14 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID6872215
Molecular FormulaC19H13Br2FN4O3
Molecular Weight524.14 g/mol
Exact Mass521.93
IUPAC Name[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)n[nH]1
InChIInChI=1S/C19H13Br2FN4O3/c1-10-5-16(25-24-10)18(27)26-23-9-12-6-13(20)8-15(21)17(12)29-19(28)11-3-2-4-14(22)7-11/h2-9H,1H3,(H,24,25)(H,26,27)/b23-9+
InChIKeyVANUOXRZSQCHIQ-NUGSKGIGSA-N
XLogP4.37
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.14
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 6872215) is [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)n[nH]1.
What is the InChIKey of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is VANUOXRZSQCHIQ-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H13Br2FN4O3/c1-10-5-16(25-24-10)18(27)26-23-9-12-6-13(20)8-15(21)17(12)29-19(28)11-3-2-4-14(22)7-11/h2-9H,1H3,(H,24,25)(H,26,27)/b23-9+.
What are the key properties of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 524.14 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 6872215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).