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

C12H15F3N2O2 — CID 817249

IUPAC[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)8-3-1-2-4-9(8)16-17(11)10(18)7-5-6-7/h7-8,19H,1-6H2/t8-,11+/m0/s1
InChIKeyVSJSDYUONJBFKG-GZMMTYOYSA-N
MW276.26 g/mol
LogP2.04
Rot. Bonds1

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

[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone (PubChem CID 817249) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone
PubChem CID817249
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)8-3-1-2-4-9(8)16-17(11)10(18)7-5-6-7/h7-8,19H,1-6H2/t8-,11+/m0/s1
InChIKeyVSJSDYUONJBFKG-GZMMTYOYSA-N
XLogP2.04
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone?
The IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone (CID 817249) is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone is O=C(C1CC1)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone?
The InChIKey is VSJSDYUONJBFKG-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)8-3-1-2-4-9(8)16-17(11)10(18)7-5-6-7/h7-8,19H,1-6H2/t8-,11+/m0/s1.
What are the key properties of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone?
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone has a molecular weight of 276.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 817249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).