[5-methyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
Basic information
- CAS
1025643-45-1- Standard SMILES
CC1CC(=Cc2cccs2)C2=NN(C(=O)c3cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n3)C(c3cccs3)C2C1- InChIKey
SGNJZIKVPVEIEU-UHFFFAOYSA-N- Molecular formula
- C34H30F3N5OS2
- Average molar mass
- 645.8 g/mol
- Monoisotopic mass
- 645.18438743
Names & identifiers
- Preferred name
- [5-methyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
- IUPAC
- [5-methyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
- English name
- 5-(4-isopropylphenyl)-2-{[5-methyl-3-(2-thienyl)-7-(2-thienylmethylene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]carbonyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
- Molecular formula
- C34H30F3N5OS2
- Molecular weight
- 645.76
Names & synonyms
5-(4-isopropylphenyl)-2-{[5-methyl-3-(2-thienyl)-7-(2-thienylmethylene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]carbonyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidineMethanone, [3,3a,4,5,6,7-hexahydro-5-methyl-3-(2-thienyl)-7-(2-thienylmethylene)-2H-indazol-2-yl][5-[4-(1-methylethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-
Database identifiers
- CAS
1025643-45-1- PubChem CID
- 4565099
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,160
Physicochemical properties
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- -2.42 · -2.42±0.60(Predicted)
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Compound notes
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