4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H15BrN4O4 — CID 1286572

IUPAC4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15BrN4O4/c1-11-16(18(25)22(21(11)2)13-6-4-3-5-7-13)20-10-12-8-14(23(26)27)9-15(19)17(12)24/h3-10,24H,1-2H3/b20-10+
InChIKeyITGXWRKHOXBWKE-KEBDBYFISA-N
MW431.25 g/mol
LogP3.61
Rot. Bonds4

About 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1286572) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1286572
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H15BrN4O4/c1-11-16(18(25)22(21(11)2)13-6-4-3-5-7-13)20-10-12-8-14(23(26)27)9-15(19)17(12)24/h3-10,24H,1-2H3/b20-10+
InChIKeyITGXWRKHOXBWKE-KEBDBYFISA-N
XLogP3.61
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1286572) is 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ITGXWRKHOXBWKE-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15BrN4O4/c1-11-16(18(25)22(21(11)2)13-6-4-3-5-7-13)20-10-12-8-14(23(26)27)9-15(19)17(12)24/h3-10,24H,1-2H3/b20-10+.
What are the key properties of 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 431.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1286572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).