1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone

C24H22N4O — CID 159965427

IUPAC1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
SMILESCc1ccc(C(=O)Cc2cc3cc(-c4cnn5c4CNCC5)ccc3cn2)cc1
InChIInChI=1S/C24H22N4O/c1-16-2-4-17(5-3-16)24(29)12-21-11-20-10-18(6-7-19(20)13-26-21)22-14-27-28-9-8-25-15-23(22)28/h2-7,10-11,13-14,25H,8-9,12,15H2,1H3
InChIKeyQNTAKPTZIMFRBE-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.94
Rot. Bonds4

About 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone

1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone (PubChem CID 159965427) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
PubChem CID159965427
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
SMILESCc1ccc(C(=O)Cc2cc3cc(-c4cnn5c4CNCC5)ccc3cn2)cc1
InChIInChI=1S/C24H22N4O/c1-16-2-4-17(5-3-16)24(29)12-21-11-20-10-18(6-7-19(20)13-26-21)22-14-27-28-9-8-25-15-23(22)28/h2-7,10-11,13-14,25H,8-9,12,15H2,1H3
InChIKeyQNTAKPTZIMFRBE-UHFFFAOYSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone (CID 159965427) is 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone is Cc1ccc(C(=O)Cc2cc3cc(-c4cnn5c4CNCC5)ccc3cn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone?
The InChIKey is QNTAKPTZIMFRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O/c1-16-2-4-17(5-3-16)24(29)12-21-11-20-10-18(6-7-19(20)13-26-21)22-14-27-28-9-8-25-15-23(22)28/h2-7,10-11,13-14,25H,8-9,12,15H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone?
1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone has a molecular weight of 382.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 159965427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).