N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide

C12H11BrN4O3 — CID 135615175

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCC1C(=O)NN=C1C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C12H11BrN4O3/c1-6-10(15-17-11(6)19)12(20)16-14-5-7-4-8(13)2-3-9(7)18/h2-6,18H,1H3,(H,16,20)(H,17,19)/b14-5+
InChIKeyJUUKXMHXBWMAAY-LHHJGKSTSA-N
MW339.15 g/mol
LogP0.73
Rot. Bonds3

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide (PubChem CID 135615175) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
PubChem CID135615175
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCC1C(=O)NN=C1C(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C12H11BrN4O3/c1-6-10(15-17-11(6)19)12(20)16-14-5-7-4-8(13)2-3-9(7)18/h2-6,18H,1H3,(H,16,20)(H,17,19)/b14-5+
InChIKeyJUUKXMHXBWMAAY-LHHJGKSTSA-N
XLogP0.73
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 135497932
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 135633946
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 719568
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700893
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide (CID 135615175) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide is CC1C(=O)NN=C1C(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is JUUKXMHXBWMAAY-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-6-10(15-17-11(6)19)12(20)16-14-5-7-4-8(13)2-3-9(7)18/h2-6,18H,1H3,(H,16,20)(H,17,19)/b14-5+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 339.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 135615175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).