2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid

C17H18N4O3 — CID 156903119

IUPAC2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CC(=O)N(c2cnn3c2CNCC3)C1
InChIInChI=1S/C17H18N4O3/c22-16-7-11(12-3-1-2-4-13(12)17(23)24)10-20(16)14-9-19-21-6-5-18-8-15(14)21/h1-4,9,11,18H,5-8,10H2,(H,23,24)
InChIKeyPPVNQANEFZWTRV-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.21
Rot. Bonds3

About 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid

2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid (PubChem CID 156903119) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid
PubChem CID156903119
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CC(=O)N(c2cnn3c2CNCC3)C1
InChIInChI=1S/C17H18N4O3/c22-16-7-11(12-3-1-2-4-13(12)17(23)24)10-20(16)14-9-19-21-6-5-18-8-15(14)21/h1-4,9,11,18H,5-8,10H2,(H,23,24)
InChIKeyPPVNQANEFZWTRV-UHFFFAOYSA-N
XLogP1.21
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid (CID 156903119) is 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccccc1C1CC(=O)N(c2cnn3c2CNCC3)C1.
What is the InChIKey of 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is PPVNQANEFZWTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-16-7-11(12-3-1-2-4-13(12)17(23)24)10-20(16)14-9-19-21-6-5-18-8-15(14)21/h1-4,9,11,18H,5-8,10H2,(H,23,24).
What are the key properties of 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid?
2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 156903119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).