3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide

C19H17BrN4O — CID 135892470

IUPAC3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H17BrN4O/c1-2-13-6-8-14(9-7-13)18-16(11-21-23-18)12-22-24-19(25)15-4-3-5-17(20)10-15/h3-12H,2H2,1H3,(H,21,23)(H,24,25)/b22-12-
InChIKeyKLXOTZJPGVUQSD-UUYOSTAYSA-N
MW397.28 g/mol
LogP4.17
Rot. Bonds5

About 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide

3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 135892470) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID135892470
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H17BrN4O/c1-2-13-6-8-14(9-7-13)18-16(11-21-23-18)12-22-24-19(25)15-4-3-5-17(20)10-15/h3-12H,2H2,1H3,(H,21,23)(H,24,25)/b22-12-
InChIKeyKLXOTZJPGVUQSD-UUYOSTAYSA-N
XLogP4.17
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-1-carboxamide
CID 135621574
4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
3-ethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135684065
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
4-bromo-3-chloro-N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 135621591
N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-benzothiophene-3-carboxamide
CID 135621581
N-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 135647408
N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-carboxamide
CID 135621572
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-2-carboxamide
CID 135958015
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
CID 136728466
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 135892470) is 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide is CCc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is KLXOTZJPGVUQSD-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-2-13-6-8-14(9-7-13)18-16(11-21-23-18)12-22-24-19(25)15-4-3-5-17(20)10-15/h3-12H,2H2,1H3,(H,21,23)(H,24,25)/b22-12-.
What are the key properties of 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide?
3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 397.28 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135892470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).