2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid

C14H16N2O4S — CID 166242412

IUPAC2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C14H16N2O4S/c1-14(2,13(17)18)16-9-11(8-15-16)10-4-6-12(7-5-10)21(3,19)20/h4-9H,1-3H3,(H,17,18)
InChIKeyKXWPUXQWUDSTPN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.77
Rot. Bonds4

About 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid

2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid (PubChem CID 166242412) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid
PubChem CID166242412
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C14H16N2O4S/c1-14(2,13(17)18)16-9-11(8-15-16)10-4-6-12(7-5-10)21(3,19)20/h4-9H,1-3H3,(H,17,18)
InChIKeyKXWPUXQWUDSTPN-UHFFFAOYSA-N
XLogP1.77
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid (CID 166242412) is 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(-c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is KXWPUXQWUDSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2,13(17)18)16-9-11(8-15-16)10-4-6-12(7-5-10)21(3,19)20/h4-9H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 166242412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).