tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate

C17H21F2N3O3S — CID 129164826

IUPACtert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2N)c1
InChIInChI=1S/C17H21F2N3O3S/c1-17(2,3)25-14(23)9-22-8-12(20)15(21-22)11-7-10(26-4)5-6-13(11)24-16(18)19/h5-8,16H,9,20H2,1-4H3
InChIKeyOPABEIQYIWHXBW-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate

tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate (PubChem CID 129164826) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate
PubChem CID129164826
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nametert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2N)c1
InChIInChI=1S/C17H21F2N3O3S/c1-17(2,3)25-14(23)9-22-8-12(20)15(21-22)11-7-10(26-4)5-6-13(11)24-16(18)19/h5-8,16H,9,20H2,1-4H3
InChIKeyOPABEIQYIWHXBW-UHFFFAOYSA-N
XLogP3.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate (CID 129164826) is tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2N)c1.
What is the InChIKey of tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate?
The InChIKey is OPABEIQYIWHXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c1-17(2,3)25-14(23)9-22-8-12(20)15(21-22)11-7-10(26-4)5-6-13(11)24-16(18)19/h5-8,16H,9,20H2,1-4H3.
What are the key properties of tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate?
tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate has a molecular weight of 385.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 129164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).