4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline

C12H13Br2N3O — CID 103008965

IUPAC4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
SMILESCc1nn(C)c(COc2cc(N)ccc2Br)c1Br
InChIInChI=1S/C12H13Br2N3O/c1-7-12(14)10(17(2)16-7)6-18-11-5-8(15)3-4-9(11)13/h3-5H,6,15H2,1-2H3
InChIKeyLPIXNFSRYKHRQF-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.41
Rot. Bonds3

About 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline

4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline (PubChem CID 103008965) has the molecular formula C12H13Br2N3O and a molecular weight of 375.06 g/mol. Its IUPAC name is 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
PubChem CID103008965
Molecular FormulaC12H13Br2N3O
Molecular Weight375.06 g/mol
Exact Mass372.94
IUPAC Name4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
SMILESCc1nn(C)c(COc2cc(N)ccc2Br)c1Br
InChIInChI=1S/C12H13Br2N3O/c1-7-12(14)10(17(2)16-7)6-18-11-5-8(15)3-4-9(11)13/h3-5H,6,15H2,1-2H3
InChIKeyLPIXNFSRYKHRQF-UHFFFAOYSA-N
XLogP3.41
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
CID 106955563
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline
CID 114252449
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 82840695
4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
CID 107098457
4-bromo-5-[(4-ethyl-2-methoxyphenoxy)methyl]-1,3-dimethylpyrazole
CID 107667685
4-bromo-5-[(2-bromo-6-methoxyphenoxy)methyl]-1,3-dimethylpyrazole
CID 83140822
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025773
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77103654
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]quinoline
CID 103045463
4-bromo-3-ethoxyaniline
CID 7015503
4-bromo-3-[(2,5-dimethylphenyl)methoxy]aniline
CID 103009356

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline?
The IUPAC name of 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline (CID 103008965) is 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline.
What is the SMILES notation for 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline?
The canonical SMILES for 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline is Cc1nn(C)c(COc2cc(N)ccc2Br)c1Br.
What is the InChIKey of 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline?
The InChIKey is LPIXNFSRYKHRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O/c1-7-12(14)10(17(2)16-7)6-18-11-5-8(15)3-4-9(11)13/h3-5H,6,15H2,1-2H3.
What are the key properties of 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline?
4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline has a molecular weight of 375.06 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline is sourced from PubChem (CID 103008965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).