3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole

C13H12N2O2S — CID 166449786

IUPAC3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole
SMILESC#Cc1nn(C)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H12N2O2S/c1-4-13-12(9-15(2)14-13)10-5-7-11(8-6-10)18(3,16)17/h1,5-9H,2-3H3
InChIKeyPOTPALPPJAGSDC-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.47
Rot. Bonds2

About 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole

3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole (PubChem CID 166449786) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole
PubChem CID166449786
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole
SMILESC#Cc1nn(C)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H12N2O2S/c1-4-13-12(9-15(2)14-13)10-5-7-11(8-6-10)18(3,16)17/h1,5-9H,2-3H3
InChIKeyPOTPALPPJAGSDC-UHFFFAOYSA-N
XLogP1.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole (CID 166449786) is 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole is C#Cc1nn(C)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is POTPALPPJAGSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-4-13-12(9-15(2)14-13)10-5-7-11(8-6-10)18(3,16)17/h1,5-9H,2-3H3.
What are the key properties of 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole?
3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 260.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-4-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 166449786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).