4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide

C13H15BrN4O2 — CID 106955563

IUPAC4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
SMILESCc1nn(C)c(COc2cc(N)ccc2C(N)=O)c1Br
InChIInChI=1S/C13H15BrN4O2/c1-7-12(14)10(18(2)17-7)6-20-11-5-8(15)3-4-9(11)13(16)19/h3-5H,6,15H2,1-2H3,(H2,16,19)
InChIKeyXOQZPIGCHOJPPU-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.75
Rot. Bonds4

About 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide

4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide (PubChem CID 106955563) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide.

Molecular Properties

Compound Name4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
PubChem CID106955563
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
SMILESCc1nn(C)c(COc2cc(N)ccc2C(N)=O)c1Br
InChIInChI=1S/C13H15BrN4O2/c1-7-12(14)10(18(2)17-7)6-20-11-5-8(15)3-4-9(11)13(16)19/h3-5H,6,15H2,1-2H3,(H2,16,19)
InChIKeyXOQZPIGCHOJPPU-UHFFFAOYSA-N
XLogP1.75
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
CID 103008965
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77103654
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline
CID 114252449
3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 82840695
4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 106954926
4-amino-2-(ethoxymethoxy)benzamide
CID 106955437
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025773
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
4-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzamide
CID 106955505
4-amino-2-[(2-chloro-4-methylphenyl)methoxy]benzamide
CID 106955508
5-amino-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 106956246
4-amino-2-(2-hydroxypropoxy)benzamide
CID 106955593

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide?
The IUPAC name of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide (CID 106955563) is 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide.
What is the SMILES notation for 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide?
The canonical SMILES for 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide is Cc1nn(C)c(COc2cc(N)ccc2C(N)=O)c1Br.
What is the InChIKey of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide?
The InChIKey is XOQZPIGCHOJPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-7-12(14)10(18(2)17-7)6-20-11-5-8(15)3-4-9(11)13(16)19/h3-5H,6,15H2,1-2H3,(H2,16,19).
What are the key properties of 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide?
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide has a molecular weight of 339.19 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide is sourced from PubChem (CID 106955563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).