2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline

C13H16ClN3O2S — CID 81207467

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C13H16ClN3O2S/c1-8-13(14)11(17(2)16-8)7-20(18)12-6-9(19-3)4-5-10(12)15/h4-6H,7,15H2,1-3H3
InChIKeyLCHFGPXHIRFSGX-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.28
Rot. Bonds4

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline (PubChem CID 81207467) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline
PubChem CID81207467
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C13H16ClN3O2S/c1-8-13(14)11(17(2)16-8)7-20(18)12-6-9(19-3)4-5-10(12)15/h4-6H,7,15H2,1-3H3
InChIKeyLCHFGPXHIRFSGX-UHFFFAOYSA-N
XLogP2.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.28
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-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81180057
4-methoxy-2-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81207535
4-methoxy-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81207055
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate
CID 104784217
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 81305018
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 114979273
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79588486
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794
2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline (CID 81207467) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline is COc1ccc(N)c(S(=O)Cc2c(Cl)c(C)nn2C)c1.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline?
The InChIKey is LCHFGPXHIRFSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-8-13(14)11(17(2)16-8)7-20(18)12-6-9(19-3)4-5-10(12)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline has a molecular weight of 313.81 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]-4-methoxyaniline is sourced from PubChem (CID 81207467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).