4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid

C11H16F3N3O4S — CID 122068723

IUPAC4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid
SMILESCn1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O4S/c1-10(2,5-4-8(18)19)16-22(20,21)7-6-17(3)15-9(7)11(12,13)14/h6,16H,4-5H2,1-3H3,(H,18,19)
InChIKeyZLHDWYUCGSYLDE-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.36
Rot. Bonds6

About 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid

4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid (PubChem CID 122068723) has the molecular formula C11H16F3N3O4S and a molecular weight of 343.33 g/mol. Its IUPAC name is 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid
PubChem CID122068723
Molecular FormulaC11H16F3N3O4S
Molecular Weight343.33 g/mol
Exact Mass343.08
IUPAC Name4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid
SMILESCn1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O4S/c1-10(2,5-4-8(18)19)16-22(20,21)7-6-17(3)15-9(7)11(12,13)14/h6,16H,4-5H2,1-3H3,(H,18,19)
InChIKeyZLHDWYUCGSYLDE-UHFFFAOYSA-N
XLogP1.36
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid (CID 122068723) is 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid is Cn1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid?
The InChIKey is ZLHDWYUCGSYLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4S/c1-10(2,5-4-8(18)19)16-22(20,21)7-6-17(3)15-9(7)11(12,13)14/h6,16H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid?
4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid has a molecular weight of 343.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 122068723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).