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

C22H24BrN3O3 — CID 23880672

IUPAC4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C22H24BrN3O3/c1-14(2)29-21-18(23)11-16(12-19(21)28-5)13-24-20-15(3)25(4)26(22(20)27)17-9-7-6-8-10-17/h6-14H,1-5H3/b24-13+
InChIKeyMUHLUFFVUXIBAD-ZMOGYAJESA-N
MW458.36 g/mol
LogP4.79
Rot. Bonds6

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

4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23880672) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23880672
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC(C)C
InChIInChI=1S/C22H24BrN3O3/c1-14(2)29-21-18(23)11-16(12-19(21)28-5)13-24-20-15(3)25(4)26(22(20)27)17-9-7-6-8-10-17/h6-14H,1-5H3/b24-13+
InChIKeyMUHLUFFVUXIBAD-ZMOGYAJESA-N
XLogP4.79
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.79
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-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138
4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23878521
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 17380036
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4095173
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 1364847
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23880672) is 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC(C)C.
What is the InChIKey of 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is MUHLUFFVUXIBAD-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-14(2)29-21-18(23)11-16(12-19(21)28-5)13-24-20-15(3)25(4)26(22(20)27)17-9-7-6-8-10-17/h6-14H,1-5H3/b24-13+.
What are the key properties of 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 458.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23880672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).