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

C12H13Br2N3OS — CID 82840695

IUPAC3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCc1nn(C)c(CS(=O)c2ccc(N)cc2Br)c1Br
InChIInChI=1S/C12H13Br2N3OS/c1-7-12(14)10(17(2)16-7)6-19(18)11-4-3-8(15)5-9(11)13/h3-5H,6,15H2,1-2H3
InChIKeyHUHYDDCTAFUFJW-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.14
Rot. Bonds3

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

3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline (PubChem CID 82840695) has the molecular formula C12H13Br2N3OS and a molecular weight of 407.13 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
PubChem CID82840695
Molecular FormulaC12H13Br2N3OS
Molecular Weight407.13 g/mol
Exact Mass404.91
IUPAC Name3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCc1nn(C)c(CS(=O)c2ccc(N)cc2Br)c1Br
InChIInChI=1S/C12H13Br2N3OS/c1-7-12(14)10(17(2)16-7)6-19(18)11-4-3-8(15)5-9(11)13/h3-5H,6,15H2,1-2H3
InChIKeyHUHYDDCTAFUFJW-UHFFFAOYSA-N
XLogP3.14
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-3-methylaniline
CID 81191745
4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
CID 103008965
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
CID 106955563
3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 82833919
3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 82895533
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
3-bromo-4-pentan-3-ylsulfinylaniline
CID 82834736
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
CID 82834840
4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81180057
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline (CID 82840695) is 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline is Cc1nn(C)c(CS(=O)c2ccc(N)cc2Br)c1Br.
What is the InChIKey of 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
The InChIKey is HUHYDDCTAFUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3OS/c1-7-12(14)10(17(2)16-7)6-19(18)11-4-3-8(15)5-9(11)13/h3-5H,6,15H2,1-2H3.
What are the key properties of 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline?
3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline has a molecular weight of 407.13 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline is sourced from PubChem (CID 82840695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).