5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C25H32N4O3 — CID 98432138

IUPAC5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(CN2CCn3nc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)cc3C2=O)c1
InChIInChI=1S/C25H32N4O3/c1-24(2)12-18-13-25(3,15-24)16-28(18)22(30)20-11-21-23(31)27(8-9-29(21)26-20)14-17-6-5-7-19(10-17)32-4/h5-7,10-11,18H,8-9,12-16H2,1-4H3/t18-,25+/m1/s1
InChIKeyNTEKQARZNDJCQI-CJAUYULYSA-N
MW436.56 g/mol
LogP3.59
Rot. Bonds4

About 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 98432138) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID98432138
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(CN2CCn3nc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)cc3C2=O)c1
InChIInChI=1S/C25H32N4O3/c1-24(2)12-18-13-25(3,15-24)16-28(18)22(30)20-11-21-23(31)27(8-9-29(21)26-20)14-17-6-5-7-19(10-17)32-4/h5-7,10-11,18H,8-9,12-16H2,1-4H3/t18-,25+/m1/s1
InChIKeyNTEKQARZNDJCQI-CJAUYULYSA-N
XLogP3.59
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chlorophenyl)methyl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077251
5-[(2-chlorophenyl)methyl]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46169277
methyl 5-[(3-methoxyphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475692
5-[(3-methoxyphenyl)methyl]-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 42875223
5-[(3-methoxyphenyl)methyl]-4-oxo-N-[(4-phenylphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46078774
N-benzyl-5-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46078802
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methoxybenzoate
CID 7703289
5-[(3-fluorophenyl)methyl]-2-(piperidine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077271
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3919713
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
ethyl 1-[5-[(3,5-dimethoxyphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
CID 46077433
[3-(furan-2-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1053483

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 98432138) is 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1cccc(CN2CCn3nc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)cc3C2=O)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is NTEKQARZNDJCQI-CJAUYULYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-24(2)12-18-13-25(3,15-24)16-28(18)22(30)20-11-21-23(31)27(8-9-29(21)26-20)14-17-6-5-7-19(10-17)32-4/h5-7,10-11,18H,8-9,12-16H2,1-4H3/t18-,25+/m1/s1.
What are the key properties of 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 436.56 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methyl]-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 98432138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).