(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C16H17F3N2O — CID 124679047

IUPAC(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(c3cccc(C(F)(F)F)c3)=NN[C@@H]2C1
InChIInChI=1S/C16H17F3N2O/c1-15(2)7-11-13(12(22)8-15)14(21-20-11)9-4-3-5-10(6-9)16(17,18)19/h3-6,11,13,20H,7-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyVXFCTMWUXGFSCN-DGCLKSJQSA-N
MW310.32 g/mol
LogP3.39
Rot. Bonds1

About (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one

(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679047) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679047
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(c3cccc(C(F)(F)F)c3)=NN[C@@H]2C1
InChIInChI=1S/C16H17F3N2O/c1-15(2)7-11-13(12(22)8-15)14(21-20-11)9-4-3-5-10(6-9)16(17,18)19/h3-6,11,13,20H,7-8H2,1-2H3/t11-,13-/m1/s1
InChIKeyVXFCTMWUXGFSCN-DGCLKSJQSA-N
XLogP3.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679047) is (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)[C@@H]2C(c3cccc(C(F)(F)F)c3)=NN[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is VXFCTMWUXGFSCN-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-15(2)7-11-13(12(22)8-15)14(21-20-11)9-4-3-5-10(6-9)16(17,18)19/h3-6,11,13,20H,7-8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 310.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).