4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H15Br2N3O2 — CID 1123713

IUPAC4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15Br2N3O2/c1-11-16(21-10-12-8-13(19)9-15(20)17(12)24)18(25)23(22(11)2)14-6-4-3-5-7-14/h3-10,24H,1-2H3/b21-10+
InChIKeyZZHMXGZTJFPJME-UFFVCSGVSA-N
MW465.15 g/mol
LogP4.47
Rot. Bonds3

About 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1123713) has the molecular formula C18H15Br2N3O2 and a molecular weight of 465.15 g/mol. Its IUPAC name is 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1123713
Molecular FormulaC18H15Br2N3O2
Molecular Weight465.15 g/mol
Exact Mass462.95
IUPAC Name4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15Br2N3O2/c1-11-16(21-10-12-8-13(19)9-15(20)17(12)24)18(25)23(22(11)2)14-6-4-3-5-7-14/h3-10,24H,1-2H3/b21-10+
InChIKeyZZHMXGZTJFPJME-UFFVCSGVSA-N
XLogP4.47
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.15
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1123713) is 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZZHMXGZTJFPJME-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15Br2N3O2/c1-11-16(21-10-12-8-13(19)9-15(20)17(12)24)18(25)23(22(11)2)14-6-4-3-5-7-14/h3-10,24H,1-2H3/b21-10+.
What are the key properties of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 465.15 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1123713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).