4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline

C13H16ClN3S — CID 55092551

IUPAC4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
SMILESCc1cc(SCCNc2ccc(Cl)cc2)n(C)n1
InChIInChI=1S/C13H16ClN3S/c1-10-9-13(17(2)16-10)18-8-7-15-12-5-3-11(14)4-6-12/h3-6,9,15H,7-8H2,1-2H3
InChIKeyLPFSUHSGMIPSRR-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.59
Rot. Bonds5

About 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline

4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline (PubChem CID 55092551) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
PubChem CID55092551
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
SMILESCc1cc(SCCNc2ccc(Cl)cc2)n(C)n1
InChIInChI=1S/C13H16ClN3S/c1-10-9-13(17(2)16-10)18-8-7-15-12-5-3-11(14)4-6-12/h3-6,9,15H,7-8H2,1-2H3
InChIKeyLPFSUHSGMIPSRR-UHFFFAOYSA-N
XLogP3.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline (CID 55092551) is 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline is Cc1cc(SCCNc2ccc(Cl)cc2)n(C)n1.
What is the InChIKey of 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
The InChIKey is LPFSUHSGMIPSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-10-9-13(17(2)16-10)18-8-7-15-12-5-3-11(14)4-6-12/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline has a molecular weight of 281.81 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline is sourced from PubChem (CID 55092551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).