4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H25BrClN3O3 — CID 23878521

IUPAC4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25BrClN3O3/c1-4-34-24-15-20(14-23(28)26(24)35-17-19-10-12-21(29)13-11-19)16-30-25-18(2)31(3)32(27(25)33)22-8-6-5-7-9-22/h5-16H,4,17H2,1-3H3/b30-16+
InChIKeyVXEGRYVGQRBWKO-OKCVXOCRSA-N
MW554.87 g/mol
LogP6.63
Rot. Bonds8

About 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23878521) has the molecular formula C27H25BrClN3O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23878521
Molecular FormulaC27H25BrClN3O3
Molecular Weight554.87 g/mol
Exact Mass553.08
IUPAC Name4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25BrClN3O3/c1-4-34-24-15-20(14-23(28)26(24)35-17-19-10-12-21(29)13-11-19)16-30-25-18(2)31(3)32(27(25)33)22-8-6-5-7-9-22/h5-16H,4,17H2,1-3H3/b30-16+
InChIKeyVXEGRYVGQRBWKO-OKCVXOCRSA-N
XLogP6.63
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23967905
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92664419
1-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-phenylmethanimine
CID 126219541
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138
4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23880672
1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214929
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126218954
4-[[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126220648
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 17389365
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23878521) is 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is VXEGRYVGQRBWKO-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H25BrClN3O3/c1-4-34-24-15-20(14-23(28)26(24)35-17-19-10-12-21(29)13-11-19)16-30-25-18(2)31(3)32(27(25)33)22-8-6-5-7-9-22/h5-16H,4,17H2,1-3H3/b30-16+.
What are the key properties of 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 554.87 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23878521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).