(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C16H20N2O — CID 124679472

IUPAC(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCc1ccccc1C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12
InChIInChI=1S/C16H20N2O/c1-10-6-4-5-7-11(10)15-14-12(17-18-15)8-16(2,3)9-13(14)19/h4-7,12,14,17H,8-9H2,1-3H3/t12-,14+/m0/s1
InChIKeyFMGZMZGLJVLIJU-GXTWGEPZSA-N
MW256.35 g/mol
LogP2.68
Rot. Bonds1

About (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one

(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679472) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679472
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCc1ccccc1C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12
InChIInChI=1S/C16H20N2O/c1-10-6-4-5-7-11(10)15-14-12(17-18-15)8-16(2,3)9-13(14)19/h4-7,12,14,17H,8-9H2,1-3H3/t12-,14+/m0/s1
InChIKeyFMGZMZGLJVLIJU-GXTWGEPZSA-N
XLogP2.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679472) is (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one is Cc1ccccc1C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12.
What is the InChIKey of (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is FMGZMZGLJVLIJU-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20N2O/c1-10-6-4-5-7-11(10)15-14-12(17-18-15)8-16(2,3)9-13(14)19/h4-7,12,14,17H,8-9H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 256.35 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).