3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline

C13H17N3S — CID 79134153

IUPAC3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
SMILESCCc1cc(CSc2cccc(N)c2)n(C)n1
InChIInChI=1S/C13H17N3S/c1-3-11-8-12(16(2)15-11)9-17-13-6-4-5-10(14)7-13/h4-8H,3,9,14H2,1-2H3
InChIKeyHVBCTEFPCUWYRU-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.86
Rot. Bonds4

About 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline

3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline (PubChem CID 79134153) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
PubChem CID79134153
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
SMILESCCc1cc(CSc2cccc(N)c2)n(C)n1
InChIInChI=1S/C13H17N3S/c1-3-11-8-12(16(2)15-11)9-17-13-6-4-5-10(14)7-13/h4-8H,3,9,14H2,1-2H3
InChIKeyHVBCTEFPCUWYRU-UHFFFAOYSA-N
XLogP2.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline (CID 79134153) is 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline is CCc1cc(CSc2cccc(N)c2)n(C)n1.
What is the InChIKey of 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is HVBCTEFPCUWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-11-8-12(16(2)15-11)9-17-13-6-4-5-10(14)7-13/h4-8H,3,9,14H2,1-2H3.
What are the key properties of 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline?
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 247.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79134153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).