1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one

C14H21F3N2O2 — CID 3824905

IUPAC1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC1CCCC2C1=NN(C(=O)C(C)(C)C)C2(O)C(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-8-6-5-7-9-10(8)18-19(11(20)12(2,3)4)13(9,21)14(15,16)17/h8-9,21H,5-7H2,1-4H3
InChIKeyPYTHXMVZNBSUAX-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.92
Rot. Bonds

About 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one

1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 3824905) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID3824905
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC1CCCC2C1=NN(C(=O)C(C)(C)C)C2(O)C(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-8-6-5-7-9-10(8)18-19(11(20)12(2,3)4)13(9,21)14(15,16)17/h8-9,21H,5-7H2,1-4H3
InChIKeyPYTHXMVZNBSUAX-UHFFFAOYSA-N
XLogP2.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one (CID 3824905) is 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one is CC1CCCC2C1=NN(C(=O)C(C)(C)C)C2(O)C(F)(F)F.
What is the InChIKey of 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PYTHXMVZNBSUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-8-6-5-7-9-10(8)18-19(11(20)12(2,3)4)13(9,21)14(15,16)17/h8-9,21H,5-7H2,1-4H3.
What are the key properties of 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one?
1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 306.33 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3824905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).