2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline

C13H15BrClN3O2S — CID 81175587

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline
SMILESCCn1nc(C)c(Br)c1CS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H15BrClN3O2S/c1-3-18-11(13(14)8(2)17-18)7-21(19,20)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyKDIGZDFWZXZFPY-UHFFFAOYSA-N
MW392.71 g/mol
LogP3.18
Rot. Bonds4

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline (PubChem CID 81175587) has the molecular formula C13H15BrClN3O2S and a molecular weight of 392.71 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline
PubChem CID81175587
Molecular FormulaC13H15BrClN3O2S
Molecular Weight392.71 g/mol
Exact Mass390.98
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline
SMILESCCn1nc(C)c(Br)c1CS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H15BrClN3O2S/c1-3-18-11(13(14)8(2)17-18)7-21(19,20)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyKDIGZDFWZXZFPY-UHFFFAOYSA-N
XLogP3.18
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-{2-[(4-chlorophenyl)sulfonyl]ethyl}-3,5-dimethyl-1H-pyrazole
CID 2820495
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 17015981
N-(4-bromophenyl)-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 2805609
1-[2-(4-Chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole
CID 2820492
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 42477985
N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 42477986
2-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-5-fluoroaniline
CID 65870685
2-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline
CID 79148245
2-[(4-Chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline
CID 81182929
2-[(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline
CID 81182994
2-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-4-fluoroaniline
CID 81183079
2-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-4-fluoroaniline
CID 81183096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline (CID 81175587) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline is CCn1nc(C)c(Br)c1CS(=O)(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline?
The InChIKey is KDIGZDFWZXZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O2S/c1-3-18-11(13(14)8(2)17-18)7-21(19,20)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline has a molecular weight of 392.71 g/mol, XLogP of 3.18, 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-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline is sourced from PubChem (CID 81175587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).