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

C14H17BrClN3OS — CID 81185650

IUPAC2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline
SMILESCCc1nn(CC)c(CS(=O)c2c(N)cccc2Cl)c1Br
InChIInChI=1S/C14H17BrClN3OS/c1-3-11-13(15)12(19(4-2)18-11)8-21(20)14-9(16)6-5-7-10(14)17/h5-7H,3-4,8,17H2,1-2H3
InChIKeyBQRWKONAGQLKGM-UHFFFAOYSA-N
MW390.73 g/mol
LogP3.77
Rot. Bonds5

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

2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline (PubChem CID 81185650) has the molecular formula C14H17BrClN3OS and a molecular weight of 390.73 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline
PubChem CID81185650
Molecular FormulaC14H17BrClN3OS
Molecular Weight390.73 g/mol
Exact Mass389.00
IUPAC Name2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline
SMILESCCc1nn(CC)c(CS(=O)c2c(N)cccc2Cl)c1Br
InChIInChI=1S/C14H17BrClN3OS/c1-3-11-13(15)12(19(4-2)18-11)8-21(20)14-9(16)6-5-7-10(14)17/h5-7H,3-4,8,17H2,1-2H3
InChIKeyBQRWKONAGQLKGM-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

4-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-2-methylaniline
CID 81184973
(1R)-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81374357
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81185909
3-chloro-2-propylsulfinylaniline
CID 81185466
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-4-chloroaniline
CID 79528676
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81184112
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81186245
1-(4-bromo-2-chlorophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanamine
CID 105002384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline?
The IUPAC name of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline (CID 81185650) is 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline.
What is the SMILES notation for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline?
The canonical SMILES for 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline is CCc1nn(CC)c(CS(=O)c2c(N)cccc2Cl)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline?
The InChIKey is BQRWKONAGQLKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3OS/c1-3-11-13(15)12(19(4-2)18-11)8-21(20)14-9(16)6-5-7-10(14)17/h5-7H,3-4,8,17H2,1-2H3.
What are the key properties of 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline?
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline 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 2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfinyl]-3-chloroaniline is sourced from PubChem (CID 81185650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).