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

C20H20F3N7S — CID 46946158

IUPAC5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4ccc(C(F)(F)F)cc4)n3)s2)n1
InChIInChI=1S/C20H20F3N7S/c1-12-10-13(2)30(27-12)14(3)18-25-26-19(31-18)24-17-8-9-29(28-17)11-15-4-6-16(7-5-15)20(21,22)23/h4-10,14H,11H2,1-3H3,(H,24,26,28)
InChIKeyCRLYTAMKXYHVTN-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.97
Rot. Bonds6

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

5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 46946158) has the molecular formula C20H20F3N7S and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
PubChem CID46946158
Molecular FormulaC20H20F3N7S
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Name5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4ccc(C(F)(F)F)cc4)n3)s2)n1
InChIInChI=1S/C20H20F3N7S/c1-12-10-13(2)30(27-12)14(3)18-25-26-19(31-18)24-17-8-9-29(28-17)11-15-4-6-16(7-5-15)20(21,22)23/h4-10,14H,11H2,1-3H3,(H,24,26,28)
InChIKeyCRLYTAMKXYHVTN-UHFFFAOYSA-N
XLogP4.97
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.97
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-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (CID 46946158) is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(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-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4ccc(C(F)(F)F)cc4)n3)s2)n1.
What is the InChIKey of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CRLYTAMKXYHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7S/c1-12-10-13(2)30(27-12)14(3)18-25-26-19(31-18)24-17-8-9-29(28-17)11-15-4-6-16(7-5-15)20(21,22)23/h4-10,14H,11H2,1-3H3,(H,24,26,28).
What are the key properties of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 447.49 g/mol, XLogP of 4.97, 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-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46946158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).