3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole

C16H30N2S — CID 90847211

IUPAC3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole
SMILESCCCCCCc1cc(CCCCCCSC)[nH]n1
InChIInChI=1S/C16H30N2S/c1-3-4-5-8-11-15-14-16(18-17-15)12-9-6-7-10-13-19-2/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyFWOCJQAYNFYORU-UHFFFAOYSA-N
MW282.50 g/mol
LogP5.00
Rot. Bonds12

About 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole

3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole (PubChem CID 90847211) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole.

Molecular Properties

Compound Name3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole
PubChem CID90847211
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole
SMILESCCCCCCc1cc(CCCCCCSC)[nH]n1
InChIInChI=1S/C16H30N2S/c1-3-4-5-8-11-15-14-16(18-17-15)12-9-6-7-10-13-19-2/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyFWOCJQAYNFYORU-UHFFFAOYSA-N
XLogP5.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole?
The IUPAC name of 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole (CID 90847211) is 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole.
What is the SMILES notation for 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole?
The canonical SMILES for 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole is CCCCCCc1cc(CCCCCCSC)[nH]n1.
What is the InChIKey of 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole?
The InChIKey is FWOCJQAYNFYORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-3-4-5-8-11-15-14-16(18-17-15)12-9-6-7-10-13-19-2/h14H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole?
3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole has a molecular weight of 282.50 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(6-methylsulfanylhexyl)-1H-pyrazole is sourced from PubChem (CID 90847211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).