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

C16H16F3N3O4S — CID 2809956

IUPAC2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-22-15(20-11(23)7-27-8-12(24)25)13(14(21-22)16(17,18)19)9-3-5-10(26-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyLNEVKAOCAGJSLL-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.87
Rot. Bonds7

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

2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2809956) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2809956
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-22-15(20-11(23)7-27-8-12(24)25)13(14(21-22)16(17,18)19)9-3-5-10(26-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyLNEVKAOCAGJSLL-UHFFFAOYSA-N
XLogP2.87
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 2810117
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 2810235
N-[4-(4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-2-phenoxyacetamide
CID 134710429
N-[4-(4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-methylimidazol-1-yl)acetamide
CID 134704405
(3R)-3-amino-4-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butanamide
CID 90466726
N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 18674002
3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 2810112
2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 2809791
2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569778
2-[(4-methoxyphenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 989309
4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 172842617

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2809956) is 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LNEVKAOCAGJSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-22-15(20-11(23)7-27-8-12(24)25)13(14(21-22)16(17,18)19)9-3-5-10(26-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 403.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2809956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).