methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate

C14H16N2O4S — CID 19780306

IUPACmethyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1ccn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C14H16N2O4S/c1-11-3-6-13(7-4-11)21(18,19)16-10-9-12(15-16)5-8-14(17)20-2/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyGXLVHCUZPZFOAU-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.53
Rot. Bonds5

About methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate

methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate (PubChem CID 19780306) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate
PubChem CID19780306
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1ccn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C14H16N2O4S/c1-11-3-6-13(7-4-11)21(18,19)16-10-9-12(15-16)5-8-14(17)20-2/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyGXLVHCUZPZFOAU-UHFFFAOYSA-N
XLogP1.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate (CID 19780306) is methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate is COC(=O)CCc1ccn(S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate?
The InChIKey is GXLVHCUZPZFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-11-3-6-13(7-4-11)21(18,19)16-10-9-12(15-16)5-8-14(17)20-2/h3-4,6-7,9-10H,5,8H2,1-2H3.
What are the key properties of methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate?
methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate has a molecular weight of 308.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate is sourced from PubChem (CID 19780306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).