4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline

C12H13BrClN3S — CID 79150111

IUPAC4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline
SMILESCc1nn(C)c(CSc2ccc(N)c(Cl)c2)c1Br
InChIInChI=1S/C12H13BrClN3S/c1-7-12(13)11(17(2)16-7)6-18-8-3-4-10(15)9(14)5-8/h3-5H,6,15H2,1-2H3
InChIKeyGUFKJMVNDPLOBB-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.02
Rot. Bonds3

About 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline

4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline (PubChem CID 79150111) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline.

Molecular Properties

Compound Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline
PubChem CID79150111
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline
SMILESCc1nn(C)c(CSc2ccc(N)c(Cl)c2)c1Br
InChIInChI=1S/C12H13BrClN3S/c1-7-12(13)11(17(2)16-7)6-18-8-3-4-10(15)9(14)5-8/h3-5H,6,15H2,1-2H3
InChIKeyGUFKJMVNDPLOBB-UHFFFAOYSA-N
XLogP4.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.02
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

2-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79149726
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
2-(4-amino-3-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 79129071
2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 79150325
4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline
CID 79150234
2-chloro-4-propylsulfanylaniline
CID 79150326
2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
2-chloro-4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]aniline
CID 79131278
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 105000382
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 81492694
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline?
The IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline (CID 79150111) is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline.
What is the SMILES notation for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline?
The canonical SMILES for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline is Cc1nn(C)c(CSc2ccc(N)c(Cl)c2)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline?
The InChIKey is GUFKJMVNDPLOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-7-12(13)11(17(2)16-7)6-18-8-3-4-10(15)9(14)5-8/h3-5H,6,15H2,1-2H3.
What are the key properties of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline?
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline has a molecular weight of 346.68 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-2-chloroaniline is sourced from PubChem (CID 79150111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).