2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

C16H13F6N3O3S — CID 2809957

IUPAC2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C16H13F6N3O3S/c1-25-14(23-10(26)6-29-7-11(27)28)12(13(24-25)16(20,21)22)8-3-2-4-9(5-8)15(17,18)19/h2-5H,6-7H2,1H3,(H,23,26)(H,27,28)
InChIKeyLUCIQHZAVHEQBZ-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2809957) has the molecular formula C16H13F6N3O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2809957
Molecular FormulaC16H13F6N3O3S
Molecular Weight441.35 g/mol
Exact Mass441.06
IUPAC Name2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C16H13F6N3O3S/c1-25-14(23-10(26)6-29-7-11(27)28)12(13(24-25)16(20,21)22)8-3-2-4-9(5-8)15(17,18)19/h2-5H,6-7H2,1H3,(H,23,26)(H,27,28)
InChIKeyLUCIQHZAVHEQBZ-UHFFFAOYSA-N
XLogP3.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2809957) is 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LUCIQHZAVHEQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3O3S/c1-25-14(23-10(26)6-29-7-11(27)28)12(13(24-25)16(20,21)22)8-3-2-4-9(5-8)15(17,18)19/h2-5H,6-7H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 441.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2809957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).