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

C16H18N2O3 — CID 124679391

IUPAC(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)=NN[C@H]2C1
InChIInChI=1S/C16H18N2O3/c1-16(2)6-10-14(11(19)7-16)15(18-17-10)9-3-4-12-13(5-9)21-8-20-12/h3-5,10,14,17H,6-8H2,1-2H3/t10-,14+/m0/s1
InChIKeyCNVHUEZNVHSCIO-IINYFYTJSA-N
MW286.33 g/mol
LogP2.10
Rot. Bonds1

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

(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679391) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679391
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)=NN[C@H]2C1
InChIInChI=1S/C16H18N2O3/c1-16(2)6-10-14(11(19)7-16)15(18-17-10)9-3-4-12-13(5-9)21-8-20-12/h3-5,10,14,17H,6-8H2,1-2H3/t10-,14+/m0/s1
InChIKeyCNVHUEZNVHSCIO-IINYFYTJSA-N
XLogP2.10
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679473
(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679191
(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679047
(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679278
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
(3aR,7aR)-3-(dimethylamino)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679179
(4aS,8aS,9aR,10aR)-9-(1,3-benzodioxol-5-yl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
CID 92529380
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 801338
(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one
CID 168990216

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679391) is (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)=NN[C@H]2C1.
What is the InChIKey of (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is CNVHUEZNVHSCIO-IINYFYTJSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)6-10-14(11(19)7-16)15(18-17-10)9-3-4-12-13(5-9)21-8-20-12/h3-5,10,14,17H,6-8H2,1-2H3/t10-,14+/m0/s1.
What are the key properties of (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 286.33 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).