[(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone

C17H18BrF3N2O2 — CID 124835047

IUPAC[(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone
SMILESCC[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C17H18BrF3N2O2/c1-2-10-3-8-14-13(9-10)16(25,17(19,20)21)23(22-14)15(24)11-4-6-12(18)7-5-11/h4-7,10,13,25H,2-3,8-9H2,1H3/t10-,13+,16+/m1/s1
InChIKeyGKMDCJLHGHHLQT-HICWGWBUSA-N
MW419.24 g/mol
LogP4.34
Rot. Bonds2

About [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone

[(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone (PubChem CID 124835047) has the molecular formula C17H18BrF3N2O2 and a molecular weight of 419.24 g/mol. Its IUPAC name is [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone
PubChem CID124835047
Molecular FormulaC17H18BrF3N2O2
Molecular Weight419.24 g/mol
Exact Mass418.05
IUPAC Name[(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone
SMILESCC[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C17H18BrF3N2O2/c1-2-10-3-8-14-13(9-10)16(25,17(19,20)21)23(22-14)15(24)11-4-6-12(18)7-5-11/h4-7,10,13,25H,2-3,8-9H2,1H3/t10-,13+,16+/m1/s1
InChIKeyGKMDCJLHGHHLQT-HICWGWBUSA-N
XLogP4.34
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone?
The IUPAC name of [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone (CID 124835047) is [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone is CC[C@@H]1CCC2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone?
The InChIKey is GKMDCJLHGHHLQT-HICWGWBUSA-N. The full InChI is InChI=1S/C17H18BrF3N2O2/c1-2-10-3-8-14-13(9-10)16(25,17(19,20)21)23(22-14)15(24)11-4-6-12(18)7-5-11/h4-7,10,13,25H,2-3,8-9H2,1H3/t10-,13+,16+/m1/s1.
What are the key properties of [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone?
[(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone has a molecular weight of 419.24 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 124835047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).