[3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C19H15BrN4O3 — CID 6872221

IUPAC[3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)n[nH]1
InChIInChI=1S/C19H15BrN4O3/c1-12-8-17(23-22-12)18(25)24-21-11-13-4-2-7-16(9-13)27-19(26)14-5-3-6-15(20)10-14/h2-11H,1H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyUKJBBORJDZLVFE-SRZZPIQSSA-N
MW427.26 g/mol
LogP3.46
Rot. Bonds5

About [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 6872221) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID6872221
Molecular FormulaC19H15BrN4O3
Molecular Weight427.26 g/mol
Exact Mass426.03
IUPAC Name[3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)n[nH]1
InChIInChI=1S/C19H15BrN4O3/c1-12-8-17(23-22-12)18(25)24-21-11-13-4-2-7-16(9-13)27-19(26)14-5-3-6-15(20)10-14/h2-11H,1H3,(H,22,23)(H,24,25)/b21-11+
InChIKeyUKJBBORJDZLVFE-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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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 6872221) is [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)n[nH]1.
What is the InChIKey of [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is UKJBBORJDZLVFE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-12-8-17(23-22-12)18(25)24-21-11-13-4-2-7-16(9-13)27-19(26)14-5-3-6-15(20)10-14/h2-11H,1H3,(H,22,23)(H,24,25)/b21-11+.
What are the key properties of [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate 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 [3-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 6872221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).