5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole

C15H18N2S — CID 21454038

IUPAC5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole
SMILESc1ccc(Sc2cc(C3CCCCC3)[nH]n2)cc1
InChIInChI=1S/C15H18N2S/c1-3-7-12(8-4-1)14-11-15(17-16-14)18-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H,16,17)
InChIKeyYFBHYKFQBIQDJG-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.61
Rot. Bonds3

About 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole

5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole (PubChem CID 21454038) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole
PubChem CID21454038
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole
SMILESc1ccc(Sc2cc(C3CCCCC3)[nH]n2)cc1
InChIInChI=1S/C15H18N2S/c1-3-7-12(8-4-1)14-11-15(17-16-14)18-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H,16,17)
InChIKeyYFBHYKFQBIQDJG-UHFFFAOYSA-N
XLogP4.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole?
The IUPAC name of 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole (CID 21454038) is 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole is c1ccc(Sc2cc(C3CCCCC3)[nH]n2)cc1.
What is the InChIKey of 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole?
The InChIKey is YFBHYKFQBIQDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-3-7-12(8-4-1)14-11-15(17-16-14)18-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H,16,17).
What are the key properties of 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole?
5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole has a molecular weight of 258.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-phenylsulfanyl-1H-pyrazole is sourced from PubChem (CID 21454038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).