4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline

C16H23N3OS — CID 81191507

IUPAC4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCCC(CC)n1ccc(CS(=O)c2cc(N)ccc2C)n1
InChIInChI=1S/C16H23N3OS/c1-4-15(5-2)19-9-8-14(18-19)11-21(20)16-10-13(17)7-6-12(16)3/h6-10,15H,4-5,11,17H2,1-3H3
InChIKeyIVXUHTNZCKEVQO-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.44
Rot. Bonds6

About 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline

4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline (PubChem CID 81191507) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
PubChem CID81191507
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCCC(CC)n1ccc(CS(=O)c2cc(N)ccc2C)n1
InChIInChI=1S/C16H23N3OS/c1-4-15(5-2)19-9-8-14(18-19)11-21(20)16-10-13(17)7-6-12(16)3/h6-10,15H,4-5,11,17H2,1-3H3
InChIKeyIVXUHTNZCKEVQO-UHFFFAOYSA-N
XLogP3.44
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.44
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-chloro-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81201622
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline
CID 81181639
3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81192798
2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]propan-2-amine
CID 81189112
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81182330
2-(5-amino-2-methylphenyl)sulfinylacetonitrile
CID 81190853
3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64785904
1-(5-amino-2-methylphenyl)sulfinylpropan-2-ol
CID 107889569
4-methyl-3-(2-methylpentylsulfinyl)aniline
CID 81191193
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 64772814

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline (CID 81191507) is 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline is CCC(CC)n1ccc(CS(=O)c2cc(N)ccc2C)n1.
What is the InChIKey of 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
The InChIKey is IVXUHTNZCKEVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-15(5-2)19-9-8-14(18-19)11-21(20)16-10-13(17)7-6-12(16)3/h6-10,15H,4-5,11,17H2,1-3H3.
What are the key properties of 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline?
4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline has a molecular weight of 305.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81191507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).