2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid

C17H11ClF3N3O5S — CID 46204286

IUPAC2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Cl)cc2c1SC(=O)C(C(=O)NCC(=O)O)C2=O
InChIInChI=1S/C17H11ClF3N3O5S/c1-24-9(4-10(23-24)17(19,20)21)7-2-6(18)3-8-13(27)12(16(29)30-14(7)8)15(28)22-5-11(25)26/h2-4,12H,5H2,1H3,(H,22,28)(H,25,26)
InChIKeySXHLQAORRKUWOJ-UHFFFAOYSA-N
MW461.81 g/mol
LogP2.39
Rot. Bonds4

About 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid

2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid (PubChem CID 46204286) has the molecular formula C17H11ClF3N3O5S and a molecular weight of 461.81 g/mol. Its IUPAC name is 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid
PubChem CID46204286
Molecular FormulaC17H11ClF3N3O5S
Molecular Weight461.81 g/mol
Exact Mass461.01
IUPAC Name2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Cl)cc2c1SC(=O)C(C(=O)NCC(=O)O)C2=O
InChIInChI=1S/C17H11ClF3N3O5S/c1-24-9(4-10(23-24)17(19,20)21)7-2-6(18)3-8-13(27)12(16(29)30-14(7)8)15(28)22-5-11(25)26/h2-4,12H,5H2,1H3,(H,22,28)(H,25,26)
InChIKeySXHLQAORRKUWOJ-UHFFFAOYSA-N
XLogP2.39
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.81
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]cyclopropanecarboxamide
CID 139759857
2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 87393279
(2S)-2-[6-chloro-4-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxochromen-3-yl]-2-formamidoacetic acid
CID 87654509
2-[(6-chloro-4-ethyl-4-methyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 91198029
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
4-chloro-N-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 90393685
4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 166407820
1-methyl-N-(3-methyl-2-methylidenebut-3-enyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051225
4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
CID 167829328
N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide
CID 58486832
N-(3-chloro-4-phenylphenyl)-3,6-dimethyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 118518793

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid (CID 46204286) is 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid is Cn1nc(C(F)(F)F)cc1-c1cc(Cl)cc2c1SC(=O)C(C(=O)NCC(=O)O)C2=O.
What is the InChIKey of 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid?
The InChIKey is SXHLQAORRKUWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O5S/c1-24-9(4-10(23-24)17(19,20)21)7-2-6(18)3-8-13(27)12(16(29)30-14(7)8)15(28)22-5-11(25)26/h2-4,12H,5H2,1H3,(H,22,28)(H,25,26).
What are the key properties of 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid?
2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid has a molecular weight of 461.81 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 46204286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).