5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline

C14H17BrClN3OS — CID 81185909

IUPAC5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCCc1nn(CC)c(CS(=O)c2ccc(Br)cc2N)c1Cl
InChIInChI=1S/C14H17BrClN3OS/c1-3-11-14(16)12(19(4-2)18-11)8-21(20)13-6-5-9(15)7-10(13)17/h5-7H,3-4,8,17H2,1-2H3
InChIKeyMKDKGDWHAHPROW-UHFFFAOYSA-N
MW390.73 g/mol
LogP3.77
Rot. Bonds5

About 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline

5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline (PubChem CID 81185909) has the molecular formula C14H17BrClN3OS and a molecular weight of 390.73 g/mol. Its IUPAC name is 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
PubChem CID81185909
Molecular FormulaC14H17BrClN3OS
Molecular Weight390.73 g/mol
Exact Mass389.00
IUPAC Name5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
SMILESCCc1nn(CC)c(CS(=O)c2ccc(Br)cc2N)c1Cl
InChIInChI=1S/C14H17BrClN3OS/c1-3-11-14(16)12(19(4-2)18-11)8-21(20)13-6-5-9(15)7-10(13)17/h5-7H,3-4,8,17H2,1-2H3
InChIKeyMKDKGDWHAHPROW-UHFFFAOYSA-N
XLogP3.77
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 53.77
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-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
CID 81184973
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline
CID 81185650
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 82693849
1-(3-amino-5-bromophenyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanone
CID 116597150
1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butan-2-amine
CID 81194579
2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
CID 81202572
1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116591953
5-bromo-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81185428
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
4,5-dichloro-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methoxy]aniline
CID 107498514
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-methylaniline
CID 79142466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
The IUPAC name of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline (CID 81185909) is 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline is CCc1nn(CC)c(CS(=O)c2ccc(Br)cc2N)c1Cl.
What is the InChIKey of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
The InChIKey is MKDKGDWHAHPROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3OS/c1-3-11-14(16)12(19(4-2)18-11)8-21(20)13-6-5-9(15)7-10(13)17/h5-7H,3-4,8,17H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline?
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline has a molecular weight of 390.73 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81185909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).