2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

C12H11F3N4O2S — CID 19619640

IUPAC2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)nc(SCC(=O)O)n1
InChIInChI=1S/C12H11F3N4O2S/c1-6-7(4-19(2)18-6)8-3-9(12(13,14)15)17-11(16-8)22-5-10(20)21/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyRKQRFASAQOYKKL-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.38
Rot. Bonds4

About 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 19619640) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID19619640
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)nc(SCC(=O)O)n1
InChIInChI=1S/C12H11F3N4O2S/c1-6-7(4-19(2)18-6)8-3-9(12(13,14)15)17-11(16-8)22-5-10(20)21/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyRKQRFASAQOYKKL-UHFFFAOYSA-N
XLogP2.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (CID 19619640) is 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is RKQRFASAQOYKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-6-7(4-19(2)18-6)8-3-9(12(13,14)15)17-11(16-8)22-5-10(20)21/h3-4H,5H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 332.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 19619640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).