2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid

C13H16N2O2S — CID 55236119

IUPAC2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CCc2cccs2)c(C)c1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-9-12(8-13(16)17)10(2)15(14-9)6-5-11-4-3-7-18-11/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVGJBULWTBAPIEM-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.43
Rot. Bonds5

About 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid (PubChem CID 55236119) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid
PubChem CID55236119
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CCc2cccs2)c(C)c1CC(=O)O
InChIInChI=1S/C13H16N2O2S/c1-9-12(8-13(16)17)10(2)15(14-9)6-5-11-4-3-7-18-11/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVGJBULWTBAPIEM-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid (CID 55236119) is 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid is Cc1nn(CCc2cccs2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid?
The InChIKey is VGJBULWTBAPIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-12(8-13(16)17)10(2)15(14-9)6-5-11-4-3-7-18-11/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid has a molecular weight of 264.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 55236119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).