4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide

C13H13BrN4O — CID 841368

IUPAC4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCCn1cc(C=NNC(=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C13H13BrN4O/c1-2-18-9-10(8-16-18)7-15-17-13(19)11-3-5-12(14)6-4-11/h3-9H,2H2,1H3,(H,17,19)
InChIKeyBKTUEBCZHDWEMC-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.43
Rot. Bonds4

About 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide

4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 841368) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID841368
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCCn1cc(C=NNC(=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C13H13BrN4O/c1-2-18-9-10(8-16-18)7-15-17-13(19)11-3-5-12(14)6-4-11/h3-9H,2H2,1H3,(H,17,19)
InChIKeyBKTUEBCZHDWEMC-UHFFFAOYSA-N
XLogP2.43
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide (CID 841368) is 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide is CCn1cc(C=NNC(=O)c2ccc(Br)cc2)cn1.
What is the InChIKey of 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is BKTUEBCZHDWEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-2-18-9-10(8-16-18)7-15-17-13(19)11-3-5-12(14)6-4-11/h3-9H,2H2,1H3,(H,17,19).
What are the key properties of 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide?
4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 321.18 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 841368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).