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

C19H25F2N3O3S — CID 129164821

IUPACtert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2N)c1
InChIInChI=1S/C19H25F2N3O3S/c1-11(2)28-12-6-7-15(26-18(20)21)13(8-12)17-14(22)9-24(23-17)10-16(25)27-19(3,4)5/h6-9,11,18H,10,22H2,1-5H3
InChIKeyPSVHVHXKNJDPIJ-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.58
Rot. Bonds7

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

tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate (PubChem CID 129164821) has the molecular formula C19H25F2N3O3S and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate
PubChem CID129164821
Molecular FormulaC19H25F2N3O3S
Molecular Weight413.49 g/mol
Exact Mass413.16
IUPAC Nametert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2N)c1
InChIInChI=1S/C19H25F2N3O3S/c1-11(2)28-12-6-7-15(26-18(20)21)13(8-12)17-14(22)9-24(23-17)10-16(25)27-19(3,4)5/h6-9,11,18H,10,22H2,1-5H3
InChIKeyPSVHVHXKNJDPIJ-UHFFFAOYSA-N
XLogP4.58
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.58
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-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate (CID 129164821) is tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate is CC(C)Sc1ccc(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-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate?
The InChIKey is PSVHVHXKNJDPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3S/c1-11(2)28-12-6-7-15(26-18(20)21)13(8-12)17-14(22)9-24(23-17)10-16(25)27-19(3,4)5/h6-9,11,18H,10,22H2,1-5H3.
What are the key properties of tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate?
tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate has a molecular weight of 413.49 g/mol, XLogP of 4.58, 7 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-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 129164821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).