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

C15H14F3N3O3S — CID 2740924

IUPAC2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C15H14F3N3O3S/c1-21-14(19-10(22)7-25-8-11(23)24)12(9-5-3-2-4-6-9)13(20-21)15(16,17)18/h2-6H,7-8H2,1H3,(H,19,22)(H,23,24)
InChIKeyNFAAEPQDCCCWNH-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.86
Rot. Bonds6

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

2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2740924) has the molecular formula C15H14F3N3O3S and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2740924
Molecular FormulaC15H14F3N3O3S
Molecular Weight373.36 g/mol
Exact Mass373.07
IUPAC Name2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C15H14F3N3O3S/c1-21-14(19-10(22)7-25-8-11(23)24)12(9-5-3-2-4-6-9)13(20-21)15(16,17)18/h2-6H,7-8H2,1H3,(H,19,22)(H,23,24)
InChIKeyNFAAEPQDCCCWNH-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.86
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-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2740924) is 2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NFAAEPQDCCCWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3S/c1-21-14(19-10(22)7-25-8-11(23)24)12(9-5-3-2-4-6-9)13(20-21)15(16,17)18/h2-6H,7-8H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 373.36 g/mol, XLogP of 2.86, 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-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2740924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).