2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

C15H16F2N4OS — CID 170787678

IUPAC2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NCC(C)(F)F)nc3n2)c(O)c1
InChIInChI=1S/C15H16F2N4OS/c1-8-4-9(2)12(10(22)5-8)21-6-11-13(20-21)19-14(23-11)18-7-15(3,16)17/h4-6,22H,7H2,1-3H3,(H,18,19,20)
InChIKeyMGAJAZCKJJYYPP-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.87
Rot. Bonds4

About 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (PubChem CID 170787678) has the molecular formula C15H16F2N4OS and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
PubChem CID170787678
Molecular FormulaC15H16F2N4OS
Molecular Weight338.38 g/mol
Exact Mass338.10
IUPAC Name2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NCC(C)(F)F)nc3n2)c(O)c1
InChIInChI=1S/C15H16F2N4OS/c1-8-4-9(2)12(10(22)5-8)21-6-11-13(20-21)19-14(23-11)18-7-15(3,16)17/h4-6,22H,7H2,1-3H3,(H,18,19,20)
InChIKeyMGAJAZCKJJYYPP-UHFFFAOYSA-N
XLogP3.87
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (CID 170787678) is 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is Cc1cc(C)c(-n2cc3sc(NCC(C)(F)F)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The InChIKey is MGAJAZCKJJYYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4OS/c1-8-4-9(2)12(10(22)5-8)21-6-11-13(20-21)19-14(23-11)18-7-15(3,16)17/h4-6,22H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol has a molecular weight of 338.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoropropylamino)pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 170787678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).