5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

C18H22N4O3 — CID 155918816

IUPAC5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESCc1ccc(C(CN2CCn3nc(C(=O)O)cc3C2=O)N(C)C)cc1
InChIInChI=1S/C18H22N4O3/c1-12-4-6-13(7-5-12)16(20(2)3)11-21-8-9-22-15(17(21)23)10-14(19-22)18(24)25/h4-7,10,16H,8-9,11H2,1-3H3,(H,24,25)
InChIKeyZKSWIHCHIUHIKJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.65
Rot. Bonds5

About 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 155918816) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID155918816
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESCc1ccc(C(CN2CCn3nc(C(=O)O)cc3C2=O)N(C)C)cc1
InChIInChI=1S/C18H22N4O3/c1-12-4-6-13(7-5-12)16(20(2)3)11-21-8-9-22-15(17(21)23)10-14(19-22)18(24)25/h4-7,10,16H,8-9,11H2,1-3H3,(H,24,25)
InChIKeyZKSWIHCHIUHIKJ-UHFFFAOYSA-N
XLogP1.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 155918816) is 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid is Cc1ccc(C(CN2CCn3nc(C(=O)O)cc3C2=O)N(C)C)cc1.
What is the InChIKey of 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is ZKSWIHCHIUHIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-4-6-13(7-5-12)16(20(2)3)11-21-8-9-22-15(17(21)23)10-14(19-22)18(24)25/h4-7,10,16H,8-9,11H2,1-3H3,(H,24,25).
What are the key properties of 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 155918816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).