1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole

C13H14N2OS — CID 67926392

IUPAC1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole
SMILESC=CCSc1cc(On2cccn2)ccc1C
InChIInChI=1S/C13H14N2OS/c1-3-9-17-13-10-12(6-5-11(13)2)16-15-8-4-7-14-15/h3-8,10H,1,9H2,2H3
InChIKeyFRHHZTHCQIZOOJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.31
Rot. Bonds5

About 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole

1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole (PubChem CID 67926392) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole.

Molecular Properties

Compound Name1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole
PubChem CID67926392
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole
SMILESC=CCSc1cc(On2cccn2)ccc1C
InChIInChI=1S/C13H14N2OS/c1-3-9-17-13-10-12(6-5-11(13)2)16-15-8-4-7-14-15/h3-8,10H,1,9H2,2H3
InChIKeyFRHHZTHCQIZOOJ-UHFFFAOYSA-N
XLogP3.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole?
The IUPAC name of 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole (CID 67926392) is 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole.
What is the SMILES notation for 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole?
The canonical SMILES for 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole is C=CCSc1cc(On2cccn2)ccc1C.
What is the InChIKey of 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole?
The InChIKey is FRHHZTHCQIZOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-9-17-13-10-12(6-5-11(13)2)16-15-8-4-7-14-15/h3-8,10H,1,9H2,2H3.
What are the key properties of 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole?
1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole has a molecular weight of 246.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-prop-2-enylsulfanylphenoxy)pyrazole is sourced from PubChem (CID 67926392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).