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

C17H19N3O3 — CID 155912974

IUPAC4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCN(CCCCc1ccccc1)C2=O
InChIInChI=1S/C17H19N3O3/c21-16-15-12-14(17(22)23)18-20(15)11-10-19(16)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,22,23)
InChIKeySFGBJYDCNOXHLP-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.06
Rot. Bonds6

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

4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 155912974) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID155912974
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCN(CCCCc1ccccc1)C2=O
InChIInChI=1S/C17H19N3O3/c21-16-15-12-14(17(22)23)18-20(15)11-10-19(16)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,22,23)
InChIKeySFGBJYDCNOXHLP-UHFFFAOYSA-N
XLogP2.06
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 155912974) is 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCN(CCCCc1ccccc1)C2=O.
What is the InChIKey of 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is SFGBJYDCNOXHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16-15-12-14(17(22)23)18-20(15)11-10-19(16)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,22,23).
What are the key properties of 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 155912974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).