4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline

C14H18ClN3OS — CID 81181639

IUPAC4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline
SMILESCCC(C)n1ccc(CS(=O)c2ccc(N)cc2Cl)n1
InChIInChI=1S/C14H18ClN3OS/c1-3-10(2)18-7-6-12(17-18)9-20(19)14-5-4-11(16)8-13(14)15/h4-8,10H,3,9,16H2,1-2H3
InChIKeyIDYWJJHIIWRFKF-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.40
Rot. Bonds5

About 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline

4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline (PubChem CID 81181639) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline
PubChem CID81181639
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline
SMILESCCC(C)n1ccc(CS(=O)c2ccc(N)cc2Cl)n1
InChIInChI=1S/C14H18ClN3OS/c1-3-10(2)18-7-6-12(17-18)9-20(19)14-5-4-11(16)8-13(14)15/h4-8,10H,3,9,16H2,1-2H3
InChIKeyIDYWJJHIIWRFKF-UHFFFAOYSA-N
XLogP3.40
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.40
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-methyl-3-[(1-pentan-3-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81191507
3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81192798
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]pyridin-3-amine
CID 64779032
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 64777067
5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid
CID 64777263
3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline
CID 81182042
5-amino-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]benzamide
CID 106956243
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 64772814
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline?
The IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline (CID 81181639) is 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline.
What is the SMILES notation for 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline?
The canonical SMILES for 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline is CCC(C)n1ccc(CS(=O)c2ccc(N)cc2Cl)n1.
What is the InChIKey of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline?
The InChIKey is IDYWJJHIIWRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-10(2)18-7-6-12(17-18)9-20(19)14-5-4-11(16)8-13(14)15/h4-8,10H,3,9,16H2,1-2H3.
What are the key properties of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline?
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline has a molecular weight of 311.84 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline is sourced from PubChem (CID 81181639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).