4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

C12H11BrN4O3 — CID 136678562

IUPAC4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C12H11BrN4O3/c1-17-11(9(13)6-15-17)12(20)16-14-5-7-2-3-8(18)4-10(7)19/h2-6,18-19H,1H3,(H,16,20)/b14-5-
InChIKeyNFEOTSGXYDVOOZ-RZNTYIFUSA-N
MW339.15 g/mol
LogP1.36
Rot. Bonds3

About 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 136678562) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID136678562
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C12H11BrN4O3/c1-17-11(9(13)6-15-17)12(20)16-14-5-7-2-3-8(18)4-10(7)19/h2-6,18-19H,1H3,(H,16,20)/b14-5-
InChIKeyNFEOTSGXYDVOOZ-RZNTYIFUSA-N
XLogP1.36
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 5434440
4-bromo-N-[(3-fluorophenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 1225347
4-bromo-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 19577428
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135628281
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135400326
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
CID 4531910
2-amino-3,5-dibromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 136782230
5-bromo-2-chloro-N-[(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 135455727
4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 6874539
4-acetamido-N-[(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 689755

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 136678562) is 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)N/N=C\c1ccc(O)cc1O.
What is the InChIKey of 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is NFEOTSGXYDVOOZ-RZNTYIFUSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-17-11(9(13)6-15-17)12(20)16-14-5-7-2-3-8(18)4-10(7)19/h2-6,18-19H,1H3,(H,16,20)/b14-5-.
What are the key properties of 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 339.15 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 136678562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).