ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate

C20H23F2N3O4S — CID 59559836

IUPACethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C(=O)c1cn(C)nc1C(F)F)c1ccccc1CSC(C)C
InChIInChI=1S/C20H23F2N3O4S/c1-5-29-20(28)19(27)25(15-9-7-6-8-13(15)11-30-12(2)3)18(26)14-10-24(4)23-16(14)17(21)22/h6-10,12,17H,5,11H2,1-4H3
InChIKeyFVYXOUHOKSGMDO-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.74
Rot. Bonds7

About ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate

ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate (PubChem CID 59559836) has the molecular formula C20H23F2N3O4S and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate
PubChem CID59559836
Molecular FormulaC20H23F2N3O4S
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC Nameethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C(=O)c1cn(C)nc1C(F)F)c1ccccc1CSC(C)C
InChIInChI=1S/C20H23F2N3O4S/c1-5-29-20(28)19(27)25(15-9-7-6-8-13(15)11-30-12(2)3)18(26)14-10-24(4)23-16(14)17(21)22/h6-10,12,17H,5,11H2,1-4H3
InChIKeyFVYXOUHOKSGMDO-UHFFFAOYSA-N
XLogP3.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate (CID 59559836) is ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate is CCOC(=O)C(=O)N(C(=O)c1cn(C)nc1C(F)F)c1ccccc1CSC(C)C.
What is the InChIKey of ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate?
The InChIKey is FVYXOUHOKSGMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4S/c1-5-29-20(28)19(27)25(15-9-7-6-8-13(15)11-30-12(2)3)18(26)14-10-24(4)23-16(14)17(21)22/h6-10,12,17H,5,11H2,1-4H3.
What are the key properties of ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate?
ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate has a molecular weight of 439.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-2-(propan-2-ylsulfanylmethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 59559836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).