1-(2-prop-2-enylsulfanylphenyl)pyrazole

C12H12N2S — CID 70170675

IUPAC1-(2-prop-2-enylsulfanylphenyl)pyrazole
SMILESC=CCSc1ccccc1-n1cccn1
InChIInChI=1S/C12H12N2S/c1-2-10-15-12-7-4-3-6-11(12)14-9-5-8-13-14/h2-9H,1,10H2
InChIKeyKOEQKTFCFNMCGC-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.15
Rot. Bonds4

About 1-(2-prop-2-enylsulfanylphenyl)pyrazole

1-(2-prop-2-enylsulfanylphenyl)pyrazole (PubChem CID 70170675) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-(2-prop-2-enylsulfanylphenyl)pyrazole.

Molecular Properties

Compound Name1-(2-prop-2-enylsulfanylphenyl)pyrazole
PubChem CID70170675
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name1-(2-prop-2-enylsulfanylphenyl)pyrazole
SMILESC=CCSc1ccccc1-n1cccn1
InChIInChI=1S/C12H12N2S/c1-2-10-15-12-7-4-3-6-11(12)14-9-5-8-13-14/h2-9H,1,10H2
InChIKeyKOEQKTFCFNMCGC-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-prop-2-enylsulfanylphenyl)pyrazole?
The IUPAC name of 1-(2-prop-2-enylsulfanylphenyl)pyrazole (CID 70170675) is 1-(2-prop-2-enylsulfanylphenyl)pyrazole.
What is the SMILES notation for 1-(2-prop-2-enylsulfanylphenyl)pyrazole?
The canonical SMILES for 1-(2-prop-2-enylsulfanylphenyl)pyrazole is C=CCSc1ccccc1-n1cccn1.
What is the InChIKey of 1-(2-prop-2-enylsulfanylphenyl)pyrazole?
The InChIKey is KOEQKTFCFNMCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-10-15-12-7-4-3-6-11(12)14-9-5-8-13-14/h2-9H,1,10H2.
What are the key properties of 1-(2-prop-2-enylsulfanylphenyl)pyrazole?
1-(2-prop-2-enylsulfanylphenyl)pyrazole has a molecular weight of 216.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enylsulfanylphenyl)pyrazole is sourced from PubChem (CID 70170675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).