1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C24H31N3O3 — CID 149029990

IUPAC1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC1(C)CC(C2CCCCC2)Nc2c(C(=O)Cc3ccc4c(c3)OCCO4)cnn21
InChIInChI=1S/C24H31N3O3/c1-24(2)14-19(17-6-4-3-5-7-17)26-23-18(15-25-27(23)24)20(28)12-16-8-9-21-22(13-16)30-11-10-29-21/h8-9,13,15,17,19,26H,3-7,10-12,14H2,1-2H3
InChIKeyQFGIFFNAJFYHGL-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.58
Rot. Bonds4

About 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 149029990) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID149029990
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC1(C)CC(C2CCCCC2)Nc2c(C(=O)Cc3ccc4c(c3)OCCO4)cnn21
InChIInChI=1S/C24H31N3O3/c1-24(2)14-19(17-6-4-3-5-7-17)26-23-18(15-25-27(23)24)20(28)12-16-8-9-21-22(13-16)30-11-10-29-21/h8-9,13,15,17,19,26H,3-7,10-12,14H2,1-2H3
InChIKeyQFGIFFNAJFYHGL-UHFFFAOYSA-N
XLogP4.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone with MolForge

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Related Compounds

5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140502222
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-[1-(2-hydroxyethyl)cyclohexyl]ethanone
CID 146832105
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-cyclohexylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 60645369
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 94486729
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 149029990) is 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CC1(C)CC(C2CCCCC2)Nc2c(C(=O)Cc3ccc4c(c3)OCCO4)cnn21.
What is the InChIKey of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is QFGIFFNAJFYHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-24(2)14-19(17-6-4-3-5-7-17)26-23-18(15-25-27(23)24)20(28)12-16-8-9-21-22(13-16)30-11-10-29-21/h8-9,13,15,17,19,26H,3-7,10-12,14H2,1-2H3.
What are the key properties of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 409.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 149029990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).