N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide

C18H15BrN4O2 — CID 135512900

IUPACN-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/NC(=O)c1ccccc1
InChIInChI=1S/C18H15BrN4O2/c1-12-16(11-20-21-17(24)13-5-3-2-4-6-13)18(25)23(22-12)15-9-7-14(19)8-10-15/h2-11,22H,1H3,(H,21,24)/b20-11+
InChIKeyHPMKRENBRGUSGQ-RGVLZGJSSA-N
MW399.25 g/mol
LogP3.00
Rot. Bonds4

About N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide

N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 135512900) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
PubChem CID135512900
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC NameN-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/NC(=O)c1ccccc1
InChIInChI=1S/C18H15BrN4O2/c1-12-16(11-20-21-17(24)13-5-3-2-4-6-13)18(25)23(22-12)15-9-7-14(19)8-10-15/h2-11,22H,1H3,(H,21,24)/b20-11+
InChIKeyHPMKRENBRGUSGQ-RGVLZGJSSA-N
XLogP3.00
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
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 N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide (CID 135512900) is N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is HPMKRENBRGUSGQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-12-16(11-20-21-17(24)13-5-3-2-4-6-13)18(25)23(22-12)15-9-7-14(19)8-10-15/h2-11,22H,1H3,(H,21,24)/b20-11+.
What are the key properties of N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide?
N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 399.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 135512900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).