3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile

C25H42N6O3 — CID 165120876

IUPAC3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile
SMILESCNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C(C)C#N)CC2
InChIInChI=1S/C25H42N6O3/c1-19(14-26)24(32)30-12-13-31-22(16-30)23(21(28-31)15-29(3)11-10-27-2)20-6-8-25(9-7-20,17-33-4)18-34-5/h19-20,27H,6-13,15-18H2,1-5H3
InChIKeyXYYYFFVJDVATTG-UHFFFAOYSA-N
MW474.65 g/mol
LogP1.97
Rot. Bonds11

About 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile

3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile (PubChem CID 165120876) has the molecular formula C25H42N6O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile
PubChem CID165120876
Molecular FormulaC25H42N6O3
Molecular Weight474.65 g/mol
Exact Mass474.33
IUPAC Name3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile
SMILESCNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C(C)C#N)CC2
InChIInChI=1S/C25H42N6O3/c1-19(14-26)24(32)30-12-13-31-22(16-30)23(21(28-31)15-29(3)11-10-27-2)20-6-8-25(9-7-20,17-33-4)18-34-5/h19-20,27H,6-13,15-18H2,1-5H3
InChIKeyXYYYFFVJDVATTG-UHFFFAOYSA-N
XLogP1.97
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile with MolForge

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Related Compounds

1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methylbutan-1-one
CID 165120867
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(1-methylcyclobutyl)methanone
CID 165120917
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone
CID 165120947
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone
CID 165120925
[2-[[2-aminoethyl(methyl)amino]methyl]-3-[4,4-bis(methoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-cyclopropylmethanone
CID 165120877
N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456564
N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456625
N'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 165120886
8-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-propan-2-yl-2-azaspiro[4.5]decan-1-one
CID 139451439
2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate
CID 139451514
N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456709
2,2-dimethyl-3-[1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]cyclohexyl]propan-1-ol
CID 139456841

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile (CID 165120876) is 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile is CNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C(C)C#N)CC2.
What is the InChIKey of 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile?
The InChIKey is XYYYFFVJDVATTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O3/c1-19(14-26)24(32)30-12-13-31-22(16-30)23(21(28-31)15-29(3)11-10-27-2)20-6-8-25(9-7-20,17-33-4)18-34-5/h19-20,27H,6-13,15-18H2,1-5H3.
What are the key properties of 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile?
3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile has a molecular weight of 474.65 g/mol, XLogP of 1.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 165120876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).