ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate

C12H17F3N2O3 — CID 126061763

IUPACethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
SMILESCCOC(=O)N1N=C2CC[C@H](C)C[C@@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-3-20-10(18)17-11(19,12(13,14)15)8-6-7(2)4-5-9(8)16-17/h7-8,19H,3-6H2,1-2H3/t7-,8-,11-/m0/s1
InChIKeyKZBTYCAFLBMHHN-LAEOZQHASA-N
MW294.27 g/mol
LogP2.50
Rot. Bonds1

About ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate

ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate (PubChem CID 126061763) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
PubChem CID126061763
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Nameethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
SMILESCCOC(=O)N1N=C2CC[C@H](C)C[C@@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-3-20-10(18)17-11(19,12(13,14)15)8-6-7(2)4-5-9(8)16-17/h7-8,19H,3-6H2,1-2H3/t7-,8-,11-/m0/s1
InChIKeyKZBTYCAFLBMHHN-LAEOZQHASA-N
XLogP2.50
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The IUPAC name of ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate (CID 126061763) is ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The canonical SMILES for ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate is CCOC(=O)N1N=C2CC[C@H](C)C[C@@H]2[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The InChIKey is KZBTYCAFLBMHHN-LAEOZQHASA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-3-20-10(18)17-11(19,12(13,14)15)8-6-7(2)4-5-9(8)16-17/h7-8,19H,3-6H2,1-2H3/t7-,8-,11-/m0/s1.
What are the key properties of ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate is sourced from PubChem (CID 126061763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).