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

C16H19F3N2O3 — CID 11894620

IUPAC[(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone
SMILESCC[C@@H]1CCC2=NN(C(=O)c3ccc(C)o3)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C16H19F3N2O3/c1-3-10-5-6-12-11(8-10)15(23,16(17,18)19)21(20-12)14(22)13-7-4-9(2)24-13/h4,7,10-11,23H,3,5-6,8H2,1-2H3/t10-,11-,15+/m1/s1
InChIKeyWQOZJUIJBZIIPZ-HFAKWTLXSA-N
MW344.33 g/mol
LogP3.48
Rot. Bonds2

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

[(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 11894620) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone
PubChem CID11894620
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name[(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone
SMILESCC[C@@H]1CCC2=NN(C(=O)c3ccc(C)o3)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C16H19F3N2O3/c1-3-10-5-6-12-11(8-10)15(23,16(17,18)19)21(20-12)14(22)13-7-4-9(2)24-13/h4,7,10-11,23H,3,5-6,8H2,1-2H3/t10-,11-,15+/m1/s1
InChIKeyWQOZJUIJBZIIPZ-HFAKWTLXSA-N
XLogP3.48
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone (CID 11894620) is [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone is CC[C@@H]1CCC2=NN(C(=O)c3ccc(C)o3)[C@@](O)(C(F)(F)F)[C@@H]2C1.
What is the InChIKey of [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is WQOZJUIJBZIIPZ-HFAKWTLXSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-3-10-5-6-12-11(8-10)15(23,16(17,18)19)21(20-12)14(22)13-7-4-9(2)24-13/h4,7,10-11,23H,3,5-6,8H2,1-2H3/t10-,11-,15+/m1/s1.
What are the key properties of [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone?
[(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 344.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5R)-5-ethyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 11894620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).