[[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate

C20H18BrClN4O2 — CID 2821452

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)ON=C(N)c3ccc(Cl)cc3)c2)c(C)c1Br
InChIInChI=1S/C20H18BrClN4O2/c1-12-18(21)13(2)26(24-12)11-14-4-3-5-16(10-14)20(27)28-25-19(23)15-6-8-17(22)9-7-15/h3-10H,11H2,1-2H3,(H2,23,25)
InChIKeyUKILUZOTKWVPNQ-UHFFFAOYSA-N
MW461.75 g/mol
LogP4.44
Rot. Bonds5

About [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate

[[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 2821452) has the molecular formula C20H18BrClN4O2 and a molecular weight of 461.75 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID2821452
Molecular FormulaC20H18BrClN4O2
Molecular Weight461.75 g/mol
Exact Mass460.03
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)ON=C(N)c3ccc(Cl)cc3)c2)c(C)c1Br
InChIInChI=1S/C20H18BrClN4O2/c1-12-18(21)13(2)26(24-12)11-14-4-3-5-16(10-14)20(27)28-25-19(23)15-6-8-17(22)9-7-15/h3-10H,11H2,1-2H3,(H2,23,25)
InChIKeyUKILUZOTKWVPNQ-UHFFFAOYSA-N
XLogP4.44
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 2821452) is [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2cccc(C(=O)ON=C(N)c3ccc(Cl)cc3)c2)c(C)c1Br.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is UKILUZOTKWVPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O2/c1-12-18(21)13(2)26(24-12)11-14-4-3-5-16(10-14)20(27)28-25-19(23)15-6-8-17(22)9-7-15/h3-10H,11H2,1-2H3,(H2,23,25).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
[[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 461.75 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 2821452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).