5-(4-ethylsulfanylphenyl)-1H-pyrazole

C11H12N2S — CID 116869059

IUPAC5-(4-ethylsulfanylphenyl)-1H-pyrazole
SMILESCCSc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C11H12N2S/c1-2-14-10-5-3-9(4-6-10)11-7-8-12-13-11/h3-8H,2H2,1H3,(H,12,13)
InChIKeyINZSGFIFWIWCBF-UHFFFAOYSA-N
MW204.30 g/mol
LogP3.19
Rot. Bonds3

About 5-(4-ethylsulfanylphenyl)-1H-pyrazole

5-(4-ethylsulfanylphenyl)-1H-pyrazole (PubChem CID 116869059) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 5-(4-ethylsulfanylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-ethylsulfanylphenyl)-1H-pyrazole
PubChem CID116869059
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name5-(4-ethylsulfanylphenyl)-1H-pyrazole
SMILESCCSc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C11H12N2S/c1-2-14-10-5-3-9(4-6-10)11-7-8-12-13-11/h3-8H,2H2,1H3,(H,12,13)
InChIKeyINZSGFIFWIWCBF-UHFFFAOYSA-N
XLogP3.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfanylphenyl)-1H-pyrazole?
The IUPAC name of 5-(4-ethylsulfanylphenyl)-1H-pyrazole (CID 116869059) is 5-(4-ethylsulfanylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-(4-ethylsulfanylphenyl)-1H-pyrazole?
The canonical SMILES for 5-(4-ethylsulfanylphenyl)-1H-pyrazole is CCSc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-(4-ethylsulfanylphenyl)-1H-pyrazole?
The InChIKey is INZSGFIFWIWCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-2-14-10-5-3-9(4-6-10)11-7-8-12-13-11/h3-8H,2H2,1H3,(H,12,13).
What are the key properties of 5-(4-ethylsulfanylphenyl)-1H-pyrazole?
5-(4-ethylsulfanylphenyl)-1H-pyrazole has a molecular weight of 204.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfanylphenyl)-1H-pyrazole is sourced from PubChem (CID 116869059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).