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

C13H17N3S — CID 62580476

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
SMILESCc1cc(SCCNc2ccccc2)n(C)n1
InChIInChI=1S/C13H17N3S/c1-11-10-13(16(2)15-11)17-9-8-14-12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3
InChIKeyCQBFUPYZEPUHLF-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.93
Rot. Bonds5

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

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline (PubChem CID 62580476) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
PubChem CID62580476
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
SMILESCc1cc(SCCNc2ccccc2)n(C)n1
InChIInChI=1S/C13H17N3S/c1-11-10-13(16(2)15-11)17-9-8-14-12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3
InChIKeyCQBFUPYZEPUHLF-UHFFFAOYSA-N
XLogP2.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.93
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 N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline (CID 62580476) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline is Cc1cc(SCCNc2ccccc2)n(C)n1.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
The InChIKey is CQBFUPYZEPUHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-11-10-13(16(2)15-11)17-9-8-14-12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62580476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).