2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

C11H9F3N4O2S — CID 19616636

IUPAC2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)O)n2)cn1
InChIInChI=1S/C11H9F3N4O2S/c1-18-4-6(3-15-18)7-2-8(11(12,13)14)17-10(16-7)21-5-9(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyLCSSCRFHCUVKEB-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.07
Rot. Bonds4

About 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 19616636) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID19616636
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)O)n2)cn1
InChIInChI=1S/C11H9F3N4O2S/c1-18-4-6(3-15-18)7-2-8(11(12,13)14)17-10(16-7)21-5-9(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyLCSSCRFHCUVKEB-UHFFFAOYSA-N
XLogP2.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (CID 19616636) is 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is Cn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)O)n2)cn1.
What is the InChIKey of 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is LCSSCRFHCUVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-18-4-6(3-15-18)7-2-8(11(12,13)14)17-10(16-7)21-5-9(19)20/h2-4H,5H2,1H3,(H,19,20).
What are the key properties of 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 318.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 19616636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).