1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine

C23H18BrN3 — CID 138374021

IUPAC1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrN3/c1-17-7-13-21(14-8-17)25-15-19-16-27(22-5-3-2-4-6-22)26-23(19)18-9-11-20(24)12-10-18/h2-16H,1H3/b25-15+
InChIKeyKMBDCPIEHMOYLW-MFKUBSTISA-N
MW416.32 g/mol
LogP6.36
Rot. Bonds4

About 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine

1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine (PubChem CID 138374021) has the molecular formula C23H18BrN3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine
PubChem CID138374021
Molecular FormulaC23H18BrN3
Molecular Weight416.32 g/mol
Exact Mass415.07
IUPAC Name1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrN3/c1-17-7-13-21(14-8-17)25-15-19-16-27(22-5-3-2-4-6-22)26-23(19)18-9-11-20(24)12-10-18/h2-16H,1H3/b25-15+
InChIKeyKMBDCPIEHMOYLW-MFKUBSTISA-N
XLogP6.36
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
(E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine
CID 118734039
1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
CID 23966319
N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3519058
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1360492
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6896191
N-[(E)-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 21236227
N-(4-bromophenyl)-N'-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6014809
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559
(E)-N-(4,6-dimethylpyrimidin-2-yl)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanimine
CID 21236377
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine?
The IUPAC name of 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine (CID 138374021) is 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine?
The canonical SMILES for 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine is Cc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine?
The InChIKey is KMBDCPIEHMOYLW-MFKUBSTISA-N. The full InChI is InChI=1S/C23H18BrN3/c1-17-7-13-21(14-8-17)25-15-19-16-27(22-5-3-2-4-6-22)26-23(19)18-9-11-20(24)12-10-18/h2-16H,1H3/b25-15+.
What are the key properties of 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine?
1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine has a molecular weight of 416.32 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine is sourced from PubChem (CID 138374021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).