N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C12H10BrIN4O2 — CID 135536280

IUPACN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)cc(I)c2O)n[nH]1
InChIInChI=1S/C12H10BrIN4O2/c1-6-2-10(17-16-6)12(20)18-15-5-7-3-8(13)4-9(14)11(7)19/h2-5,19H,1H3,(H,16,17)(H,18,20)/b15-5+
InChIKeyOGNIDPJFNCQVMJ-PJQLUOCWSA-N
MW449.05 g/mol
LogP2.55
Rot. Bonds3

About N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 135536280) has the molecular formula C12H10BrIN4O2 and a molecular weight of 449.05 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID135536280
Molecular FormulaC12H10BrIN4O2
Molecular Weight449.05 g/mol
Exact Mass447.90
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)cc(I)c2O)n[nH]1
InChIInChI=1S/C12H10BrIN4O2/c1-6-2-10(17-16-6)12(20)18-15-5-7-3-8(13)4-9(14)11(7)19/h2-5,19H,1H3,(H,16,17)(H,18,20)/b15-5+
InChIKeyOGNIDPJFNCQVMJ-PJQLUOCWSA-N
XLogP2.55
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.05
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136890927
1-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 137138183
1,3-bis[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 3450915
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 163326149
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136728469
[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163
N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 876788
2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6890868
4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 137089066
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-fluorobenzamide
CID 1378674
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]furan-2-carboxamide
CID 137173095
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137043306

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 135536280) is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cc(Br)cc(I)c2O)n[nH]1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is OGNIDPJFNCQVMJ-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H10BrIN4O2/c1-6-2-10(17-16-6)12(20)18-15-5-7-3-8(13)4-9(14)11(7)19/h2-5,19H,1H3,(H,16,17)(H,18,20)/b15-5+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 449.05 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135536280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).