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

C16H20N2O2 — CID 91755667

IUPAC3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCOc1cccc(C2=NNC3CC(C)(C)CC(=O)C23)c1
InChIInChI=1S/C16H20N2O2/c1-16(2)8-12-14(13(19)9-16)15(18-17-12)10-5-4-6-11(7-10)20-3/h4-7,12,14,17H,8-9H2,1-3H3
InChIKeyTXSQGNTVFBFKKF-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.38
Rot. Bonds2

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

3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 91755667) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID91755667
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCOc1cccc(C2=NNC3CC(C)(C)CC(=O)C23)c1
InChIInChI=1S/C16H20N2O2/c1-16(2)8-12-14(13(19)9-16)15(18-17-12)10-5-4-6-11(7-10)20-3/h4-7,12,14,17H,8-9H2,1-3H3
InChIKeyTXSQGNTVFBFKKF-UHFFFAOYSA-N
XLogP2.38
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679047
(3aS,7aR)-3-[(3-methoxyphenyl)methyl]-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679202
(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679191
(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679179
3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]-5,5-dimethylcyclohex-2-en-1-one
CID 46904789
(2R)-2-(3-methoxyphenyl)-4,4-dimethylcyclohexan-1-one
CID 124560423
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
methyl 2-[2-(3-methoxyphenyl)-5,5-dimethylcyclohexen-1-yl]acetate
CID 59504388
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
6-(3-methoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 163249682
5-amino-2-(3-methoxyphenyl)-1H-pyrimidine-4,6-dione
CID 82171043

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 91755667) is 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is COc1cccc(C2=NNC3CC(C)(C)CC(=O)C23)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is TXSQGNTVFBFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2)8-12-14(13(19)9-16)15(18-17-12)10-5-4-6-11(7-10)20-3/h4-7,12,14,17H,8-9H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 272.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 91755667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).