ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate

C16H25F3N2O3 — CID 126348653

IUPACethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
SMILESCCOC(=O)N1N=C2CC[C@H](C(C)(C)CC)C[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-5-14(3,4)10-7-8-12-11(9-10)15(23,16(17,18)19)21(20-12)13(22)24-6-2/h10-11,23H,5-9H2,1-4H3/t10-,11+,15+/m0/s1
InChIKeyGVWXPHVSTHJFDU-FIXISWKDSA-N
MW350.38 g/mol
LogP3.92
Rot. Bonds3

About ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate

ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate (PubChem CID 126348653) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
PubChem CID126348653
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nameethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
SMILESCCOC(=O)N1N=C2CC[C@H](C(C)(C)CC)C[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-5-14(3,4)10-7-8-12-11(9-10)15(23,16(17,18)19)21(20-12)13(22)24-6-2/h10-11,23H,5-9H2,1-4H3/t10-,11+,15+/m0/s1
InChIKeyGVWXPHVSTHJFDU-FIXISWKDSA-N
XLogP3.92
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The IUPAC name of ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate (CID 126348653) is ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate.
What is the SMILES notation for ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The canonical SMILES for ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate is CCOC(=O)N1N=C2CC[C@H](C(C)(C)CC)C[C@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The InChIKey is GVWXPHVSTHJFDU-FIXISWKDSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-5-14(3,4)10-7-8-12-11(9-10)15(23,16(17,18)19)21(20-12)13(22)24-6-2/h10-11,23H,5-9H2,1-4H3/t10-,11+,15+/m0/s1.
What are the key properties of ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate is sourced from PubChem (CID 126348653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).