5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

C20H19F4N7S — CID 46945351

IUPAC5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4cc(F)ccc4C(F)(F)F)n3)s2)n1
InChIInChI=1S/C20H19F4N7S/c1-11-8-12(2)31(28-11)13(3)18-26-27-19(32-18)25-17-6-7-30(29-17)10-14-9-15(21)4-5-16(14)20(22,23)24/h4-9,13H,10H2,1-3H3,(H,25,27,29)
InChIKeyRMGZHPXVXAWHEE-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.11
Rot. Bonds6

About 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945351) has the molecular formula C20H19F4N7S and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
PubChem CID46945351
Molecular FormulaC20H19F4N7S
Molecular Weight465.48 g/mol
Exact Mass465.14
IUPAC Name5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4cc(F)ccc4C(F)(F)F)n3)s2)n1
InChIInChI=1S/C20H19F4N7S/c1-11-8-12(2)31(28-11)13(3)18-26-27-19(32-18)25-17-6-7-30(29-17)10-14-9-15(21)4-5-16(14)20(22,23)24/h4-9,13H,10H2,1-3H3,(H,25,27,29)
InChIKeyRMGZHPXVXAWHEE-UHFFFAOYSA-N
XLogP5.11
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (CID 46945351) is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4cc(F)ccc4C(F)(F)F)n3)s2)n1.
What is the InChIKey of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RMGZHPXVXAWHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N7S/c1-11-8-12(2)31(28-11)13(3)18-26-27-19(32-18)25-17-6-7-30(29-17)10-14-9-15(21)4-5-16(14)20(22,23)24/h4-9,13H,10H2,1-3H3,(H,25,27,29).
What are the key properties of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 465.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).