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

C26H47N5O3 — CID 139451511

IUPAC1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCCOCC1(COCC)CCC(c2c(CN(C)CCNC)nn3c2CN(C(=O)CC)CC3)CC1
InChIInChI=1S/C26H47N5O3/c1-6-24(32)30-15-16-31-23(18-30)25(22(28-31)17-29(5)14-13-27-4)21-9-11-26(12-10-21,19-33-7-2)20-34-8-3/h21,27H,6-20H2,1-5H3
InChIKeyGQJBOOJBPXHIHH-UHFFFAOYSA-N
MW477.69 g/mol
LogP3.00
Rot. Bonds13

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

1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 139451511) has the molecular formula C26H47N5O3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID139451511
Molecular FormulaC26H47N5O3
Molecular Weight477.69 g/mol
Exact Mass477.37
IUPAC Name1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCCOCC1(COCC)CCC(c2c(CN(C)CCNC)nn3c2CN(C(=O)CC)CC3)CC1
InChIInChI=1S/C26H47N5O3/c1-6-24(32)30-15-16-31-23(18-30)25(22(28-31)17-29(5)14-13-27-4)21-9-11-26(12-10-21,19-33-7-2)20-34-8-3/h21,27H,6-20H2,1-5H3
InChIKeyGQJBOOJBPXHIHH-UHFFFAOYSA-N
XLogP3.00
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The IUPAC name of 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 139451511) is 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.
What is the SMILES notation for 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The canonical SMILES for 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is CCOCC1(COCC)CCC(c2c(CN(C)CCNC)nn3c2CN(C(=O)CC)CC3)CC1.
What is the InChIKey of 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is GQJBOOJBPXHIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O3/c1-6-24(32)30-15-16-31-23(18-30)25(22(28-31)17-29(5)14-13-27-4)21-9-11-26(12-10-21,19-33-7-2)20-34-8-3/h21,27H,6-20H2,1-5H3.
What are the key properties of 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 477.69 g/mol, XLogP of 3.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4,4-bis(ethoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 139451511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).