1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole

C14H18N2O4S — CID 99713410

IUPAC1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole
SMILESCc1cc(OCCOc2cccc(S(C)(=O)=O)c2)nn1C
InChIInChI=1S/C14H18N2O4S/c1-11-9-14(15-16(11)2)20-8-7-19-12-5-4-6-13(10-12)21(3,17)18/h4-6,9-10H,7-8H2,1-3H3
InChIKeyLQSSELDFTNXCGC-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.59
Rot. Bonds6

About 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole

1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole (PubChem CID 99713410) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole
PubChem CID99713410
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole
SMILESCc1cc(OCCOc2cccc(S(C)(=O)=O)c2)nn1C
InChIInChI=1S/C14H18N2O4S/c1-11-9-14(15-16(11)2)20-8-7-19-12-5-4-6-13(10-12)21(3,17)18/h4-6,9-10H,7-8H2,1-3H3
InChIKeyLQSSELDFTNXCGC-UHFFFAOYSA-N
XLogP1.59
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole?
The IUPAC name of 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole (CID 99713410) is 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole.
What is the SMILES notation for 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole?
The canonical SMILES for 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole is Cc1cc(OCCOc2cccc(S(C)(=O)=O)c2)nn1C.
What is the InChIKey of 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole?
The InChIKey is LQSSELDFTNXCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-11-9-14(15-16(11)2)20-8-7-19-12-5-4-6-13(10-12)21(3,17)18/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole?
1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole has a molecular weight of 310.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-[2-(3-methylsulfonylphenoxy)ethoxy]pyrazole is sourced from PubChem (CID 99713410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).