2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid

C18H14F3N3O6S — CID 44523454

IUPAC2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/C=N/OCC(=O)O)o2)cc1
InChIInChI=1S/C18H14F3N3O6S/c1-31(27,28)13-5-2-11(3-6-13)24-14(8-16(23-24)18(19,20)21)15-7-4-12(30-15)9-22-29-10-17(25)26/h2-9H,10H2,1H3,(H,25,26)/b22-9+
InChIKeyGFZSYLKDYCJNJJ-LSFURLLWSA-N
MW457.39 g/mol
LogP2.99
Rot. Bonds7

About 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid

2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid (PubChem CID 44523454) has the molecular formula C18H14F3N3O6S and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid
PubChem CID44523454
Molecular FormulaC18H14F3N3O6S
Molecular Weight457.39 g/mol
Exact Mass457.06
IUPAC Name2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/C=N/OCC(=O)O)o2)cc1
InChIInChI=1S/C18H14F3N3O6S/c1-31(27,28)13-5-2-11(3-6-13)24-14(8-16(23-24)18(19,20)21)15-7-4-12(30-15)9-22-29-10-17(25)26/h2-9H,10H2,1H3,(H,25,26)/b22-9+
InChIKeyGFZSYLKDYCJNJJ-LSFURLLWSA-N
XLogP2.99
TPSA123.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-Difluoromethyl-5-(5-methyl-furan-2-yl)-pyrazol-1-yl]-benzenesulfonamide
CID 10618038
4-(5-Furan-2-yl-3-trifluoromethylpyrazol-1-yl)-benzenesulfonamide
CID 22315512
5-Furan-2-yl-1-(4-methanesulfonylphenyl)-3-trifluoromethyl-1h-pyrazole
CID 129885254
2-[[5-[1-(4-Methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid
CID 52940498
2-[5-(Furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 17895769
2-[3-(Difluoromethyl)-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzenesulfonamide
CID 17895794
2-(5-(5-(3-(methylsulfonyl)phenyl)furan-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 89782845
ethyl 2-(5-(5-(3-(methylsulfonyl)phenyl)furan-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89783196
Methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)furan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 117865744
2-(Diethylamino)ethyl 2-[5-[5-(3-methylsulfonylphenyl)furan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 117865745
2-(Dimethylamino)ethyl 2-[5-[5-(3-methylsulfonylphenyl)furan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 117865746
Methyl 2-[5-[5-(3-methylsulfonylphenyl)furan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 117865914

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid (CID 44523454) is 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/C=N/OCC(=O)O)o2)cc1.
What is the InChIKey of 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid?
The InChIKey is GFZSYLKDYCJNJJ-LSFURLLWSA-N. The full InChI is InChI=1S/C18H14F3N3O6S/c1-31(27,28)13-5-2-11(3-6-13)24-14(8-16(23-24)18(19,20)21)15-7-4-12(30-15)9-22-29-10-17(25)26/h2-9H,10H2,1H3,(H,25,26)/b22-9+.
What are the key properties of 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid?
2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid has a molecular weight of 457.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 44523454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).