2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline

C11H12ClN3OS — CID 81202653

IUPAC2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
SMILESCn1cc(CS(=O)c2ccc(N)c(Cl)c2)cn1
InChIInChI=1S/C11H12ClN3OS/c1-15-6-8(5-14-15)7-17(16)9-2-3-11(13)10(12)4-9/h2-6H,7,13H2,1H3
InChIKeyAZQJBESKXGOODB-UHFFFAOYSA-N
MW269.76 g/mol
LogP1.96
Rot. Bonds3

About 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline

2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline (PubChem CID 81202653) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
PubChem CID81202653
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
SMILESCn1cc(CS(=O)c2ccc(N)c(Cl)c2)cn1
InChIInChI=1S/C11H12ClN3OS/c1-15-6-8(5-14-15)7-17(16)9-2-3-11(13)10(12)4-9/h2-6H,7,13H2,1H3
InChIKeyAZQJBESKXGOODB-UHFFFAOYSA-N
XLogP1.96
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 51.96
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-methoxy-2-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81207535
3-[2-(1-methylpyrazol-4-yl)ethylsulfinyl]aniline
CID 103020270
2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81202667
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
2-chloro-4-(2-methylbutylsulfinyl)aniline
CID 81201524
4-amino-3-chloro-N-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 115329714
3-amino-4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905632
1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 95629757
1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 82703777
2-chloro-4-(2-propoxyethylsulfinyl)aniline
CID 106460070

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline (CID 81202653) is 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline is Cn1cc(CS(=O)c2ccc(N)c(Cl)c2)cn1.
What is the InChIKey of 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline?
The InChIKey is AZQJBESKXGOODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-15-6-8(5-14-15)7-17(16)9-2-3-11(13)10(12)4-9/h2-6H,7,13H2,1H3.
What are the key properties of 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline?
2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline has a molecular weight of 269.76 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81202653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).