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

C15H17BrN2O — CID 124679080

IUPAC(3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3ccccc3Br)=NN[C@H]2C1
InChIInChI=1S/C15H17BrN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-5-3-4-6-10(9)16/h3-6,11,13,17H,7-8H2,1-2H3/t11-,13-/m0/s1
InChIKeyCAAMJDRIIAZLLW-AAEUAGOBSA-N
MW321.22 g/mol
LogP3.13
Rot. Bonds1

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

(3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679080) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679080
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name(3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3ccccc3Br)=NN[C@H]2C1
InChIInChI=1S/C15H17BrN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-5-3-4-6-10(9)16/h3-6,11,13,17H,7-8H2,1-2H3/t11-,13-/m0/s1
InChIKeyCAAMJDRIIAZLLW-AAEUAGOBSA-N
XLogP3.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one with MolForge

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Related Compounds

(3aS,7aS)-6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679472
6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91757492
(3aS,7aR)-3-(2-fluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679109
3-(2-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91757468
(3aR,7aR)-3-(2,3-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679267
(3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679078
(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679047
(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679191
3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755917
(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679278
(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679473
(3aS,7aR)-3-(3,5-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679161

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679080) is (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)[C@H]2C(c3ccccc3Br)=NN[C@H]2C1.
What is the InChIKey of (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is CAAMJDRIIAZLLW-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-5-3-4-6-10(9)16/h3-6,11,13,17H,7-8H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 321.22 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).