4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid

C17H14F3N5O4S — CID 19583085

About 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid

4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19583085) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
• PubChem CID: 19583085
• Molecular Formula: C17H14F3N5O4S
• Molecular Weight: 441.39 g/mol
• Exact Mass: 441.07
• IUPAC Name: 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
• SMILES: Cn1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)O)n1
• InChI: InChI=1S/C17H14F3N5O4S/c1-25-8-10(14(24-25)15(27)28)21-13(26)4-6-30-16-22-9(11-3-2-5-29-11)7-12(23-16)17(18,19)20/h2-3,5,7-8H,4,6H2,1H3,(H,21,26)(H,27,28)
• InChIKey: IPLBZHQPJGTJAO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 123.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.39
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?

The IUPAC name of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid (CID 19583085) is 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid is Cn1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)O)n1.

What is the InChIKey of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?

The InChIKey is IPLBZHQPJGTJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-25-8-10(14(24-25)15(27)28)21-13(26)4-6-30-16-22-9(11-3-2-5-29-11)7-12(23-16)17(18,19)20/h2-3,5,7-8H,4,6H2,1H3,(H,21,26)(H,27,28).

What are the key properties of 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid?

4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 441.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19583085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).