N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C15H15Br2N5O4 — CID 3683262

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)NN=Cc2cc(Br)cc(Br)c2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15Br2N5O4/c1-7-13(22(25)26)8(2)21(20-7)9(3)15(24)19-18-6-10-4-11(16)5-12(17)14(10)23/h4-6,9,23H,1-3H3,(H,19,24)
InChIKeyJYWTZCHTTSXTBS-UHFFFAOYSA-N
MW489.12 g/mol
LogP3.35
Rot. Bonds5

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 3683262) has the molecular formula C15H15Br2N5O4 and a molecular weight of 489.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID3683262
Molecular FormulaC15H15Br2N5O4
Molecular Weight489.12 g/mol
Exact Mass486.95
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)NN=Cc2cc(Br)cc(Br)c2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15Br2N5O4/c1-7-13(22(25)26)8(2)21(20-7)9(3)15(24)19-18-6-10-4-11(16)5-12(17)14(10)23/h4-6,9,23H,1-3H3,(H,19,24)
InChIKeyJYWTZCHTTSXTBS-UHFFFAOYSA-N
XLogP3.35
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.12
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135833141
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 135685125
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 5059384
[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19659535
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanamide
CID 4117964
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 135517113
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 4773085
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055879
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 3683262) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)NN=Cc2cc(Br)cc(Br)c2O)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is JYWTZCHTTSXTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N5O4/c1-7-13(22(25)26)8(2)21(20-7)9(3)15(24)19-18-6-10-4-11(16)5-12(17)14(10)23/h4-6,9,23H,1-3H3,(H,19,24).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 489.12 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 3683262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).