4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole

C9H13F3N2S — CID 67797063

IUPAC4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCCSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-2-3-4-5-15-7-6-13-14-8(7)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyYBFUOIBBKJQKOP-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.71
Rot. Bonds5

About 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole

4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 67797063) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole
PubChem CID67797063
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCCSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-2-3-4-5-15-7-6-13-14-8(7)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyYBFUOIBBKJQKOP-UHFFFAOYSA-N
XLogP3.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.71
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 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole (CID 67797063) is 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole is CCCCCSc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is YBFUOIBBKJQKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-2-3-4-5-15-7-6-13-14-8(7)9(10,11)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole?
4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 238.28 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanyl-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 67797063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).