4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H22BrN3O2 — CID 56689092

IUPAC4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2OCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22BrN3O2/c1-18-24(25(30)29(28(18)2)22-12-4-3-5-13-22)27-16-20-10-6-7-14-23(20)31-17-19-9-8-11-21(26)15-19/h3-16H,17H2,1-2H3/b27-16+
InChIKeyJAEDECINDWGZAD-JVWAILMASA-N
MW476.37 g/mol
LogP5.58
Rot. Bonds6

About 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 56689092) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID56689092
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2OCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22BrN3O2/c1-18-24(25(30)29(28(18)2)22-12-4-3-5-13-22)27-16-20-10-6-7-14-23(20)31-17-19-9-8-11-21(26)15-19/h3-16H,17H2,1-2H3/b27-16+
InChIKeyJAEDECINDWGZAD-JVWAILMASA-N
XLogP5.58
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 17380036
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3526394
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014
[2-[(3-bromophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530074
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92664419
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23878521
4-(1,2-dihydroacenaphthylen-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1099344
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4095173

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 56689092) is 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccccc2OCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is JAEDECINDWGZAD-JVWAILMASA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-18-24(25(30)29(28(18)2)22-12-4-3-5-13-22)27-16-20-10-6-7-14-23(20)31-17-19-9-8-11-21(26)15-19/h3-16H,17H2,1-2H3/b27-16+.
What are the key properties of 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 476.37 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 56689092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).