5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole

C13H16N2O2S — CID 89191336

IUPAC5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole
SMILESCSCCOCOc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H16N2O2S/c1-18-9-8-16-10-17-12-4-2-11(3-5-12)13-6-7-14-15-13/h2-7H,8-10H2,1H3,(H,14,15)
InChIKeyCJOMQYDXJGLARM-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.79
Rot. Bonds7

About 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole

5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole (PubChem CID 89191336) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole
PubChem CID89191336
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole
SMILESCSCCOCOc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H16N2O2S/c1-18-9-8-16-10-17-12-4-2-11(3-5-12)13-6-7-14-15-13/h2-7H,8-10H2,1H3,(H,14,15)
InChIKeyCJOMQYDXJGLARM-UHFFFAOYSA-N
XLogP2.79
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole?
The IUPAC name of 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole (CID 89191336) is 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole is CSCCOCOc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole?
The InChIKey is CJOMQYDXJGLARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-18-9-8-16-10-17-12-4-2-11(3-5-12)13-6-7-14-15-13/h2-7H,8-10H2,1H3,(H,14,15).
What are the key properties of 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole?
5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole has a molecular weight of 264.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylsulfanylethoxymethoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 89191336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).