[4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

C19H15BrN4O3 — CID 6872206

IUPAC[4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C19H15BrN4O3/c1-12-9-16(23-22-12)18(25)24-21-11-14-10-15(20)7-8-17(14)27-19(26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyKAKKNVZHEPGZPU-SRZZPIQSSA-N
MW427.26 g/mol
LogP3.46
Rot. Bonds5

About [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6872206) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6872206
Molecular FormulaC19H15BrN4O3
Molecular Weight427.26 g/mol
Exact Mass426.03
IUPAC Name[4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C19H15BrN4O3/c1-12-9-16(23-22-12)18(25)24-21-11-14-10-15(20)7-8-17(14)27-19(26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyKAKKNVZHEPGZPU-SRZZPIQSSA-N
XLogP3.46
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.46
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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Related Compounds

CID 6872215
CID 6872215
CID 6872217
CID 6872217
CID 6885502
CID 6885502
CID 9590232
CID 9590232
CID 6880667
CID 6880667
CID 1554068
CID 1554068
CID 2214552
CID 2214552
CID 6872221
CID 6872221
CID 9594646
CID 9594646
CID 135688596
CID 135688596
CID 6865988
CID 6865988
CID 9590304
CID 9590304

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (CID 6872206) is [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)n[nH]1.
What is the InChIKey of [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is KAKKNVZHEPGZPU-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-12-9-16(23-22-12)18(25)24-21-11-14-10-15(20)7-8-17(14)27-19(26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,24,25)/b21-11+.
What are the key properties of [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 427.26 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6872206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).