[2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium

C16H20BrN5O2 — CID 4582260

IUPAC[2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium
SMILESCCn1cc(Br)c(C(=O)Nc2ccccc2/[N+]([O-])=N/C(C)(C)C)n1
InChIInChI=1S/C16H20BrN5O2/c1-5-21-10-11(17)14(19-21)15(23)18-12-8-6-7-9-13(12)22(24)20-16(2,3)4/h6-10H,5H2,1-4H3,(H,18,23)/b22-20-
InChIKeyVLIIHLSTTHANMA-XDOYNYLZSA-N
MW394.27 g/mol
LogP4.31
Rot. Bonds4

About [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium

[2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium (PubChem CID 4582260) has the molecular formula C16H20BrN5O2 and a molecular weight of 394.27 g/mol. Its IUPAC name is [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium.

Molecular Properties

Compound Name[2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium
PubChem CID4582260
Molecular FormulaC16H20BrN5O2
Molecular Weight394.27 g/mol
Exact Mass393.08
IUPAC Name[2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium
SMILESCCn1cc(Br)c(C(=O)Nc2ccccc2/[N+]([O-])=N/C(C)(C)C)n1
InChIInChI=1S/C16H20BrN5O2/c1-5-21-10-11(17)14(19-21)15(23)18-12-8-6-7-9-13(12)22(24)20-16(2,3)4/h6-10H,5H2,1-4H3,(H,18,23)/b22-20-
InChIKeyVLIIHLSTTHANMA-XDOYNYLZSA-N
XLogP4.31
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
CID 994072
N-(2-benzoylphenyl)-4-bromo-1-ethylpyrazole-3-carboxamide
CID 35325026
4-bromo-N-(2,6-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 19267283
4-bromo-N-(2,5-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 1210310
4-bromo-1-ethyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 35324833
4-bromo-1-ethyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 973635
4-bromo-N-[5-(dimethylcarbamoyl)-1-ethylpyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19267522
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033
4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 39854418
2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
CID 7067902
4-chloro-1-ethyl-N-(2-ethylphenyl)pyrazole-3-carboxamide
CID 35522358
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium?
The IUPAC name of [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium (CID 4582260) is [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium.
What is the SMILES notation for [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium?
The canonical SMILES for [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium is CCn1cc(Br)c(C(=O)Nc2ccccc2/[N+]([O-])=N/C(C)(C)C)n1.
What is the InChIKey of [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium?
The InChIKey is VLIIHLSTTHANMA-XDOYNYLZSA-N. The full InChI is InChI=1S/C16H20BrN5O2/c1-5-21-10-11(17)14(19-21)15(23)18-12-8-6-7-9-13(12)22(24)20-16(2,3)4/h6-10H,5H2,1-4H3,(H,18,23)/b22-20-.
What are the key properties of [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium?
[2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium has a molecular weight of 394.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]phenyl]-tert-butylimino-oxidoazanium is sourced from PubChem (CID 4582260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).