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

C19H15IN4O3 — CID 3736032

IUPAC[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCc1cc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3I)cc2)n[nH]1
InChIInChI=1S/C19H15IN4O3/c1-12-10-17(23-22-12)18(25)24-21-11-13-6-8-14(9-7-13)27-19(26)15-4-2-3-5-16(15)20/h2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyXFYQOFUKDYEUQG-UHFFFAOYSA-N
MW474.26 g/mol
LogP3.31
Rot. Bonds5

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

[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 3736032) has the molecular formula C19H15IN4O3 and a molecular weight of 474.26 g/mol. Its IUPAC name is [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID3736032
Molecular FormulaC19H15IN4O3
Molecular Weight474.26 g/mol
Exact Mass474.02
IUPAC Name[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCc1cc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3I)cc2)n[nH]1
InChIInChI=1S/C19H15IN4O3/c1-12-10-17(23-22-12)18(25)24-21-11-13-6-8-14(9-7-13)27-19(26)15-4-2-3-5-16(15)20/h2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyXFYQOFUKDYEUQG-UHFFFAOYSA-N
XLogP3.31
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.26
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6154171
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5009388
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4675740
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3415609
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6258264
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 1128804
[2-ethoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5445776
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060758
2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6890868

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 3736032) is [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is Cc1cc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3I)cc2)n[nH]1.
What is the InChIKey of [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is XFYQOFUKDYEUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN4O3/c1-12-10-17(23-22-12)18(25)24-21-11-13-6-8-14(9-7-13)27-19(26)15-4-2-3-5-16(15)20/h2-11H,1H3,(H,22,23)(H,24,25).
What are the key properties of [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 474.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 3736032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).