3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C20H20N4O3 — CID 56899152

IUPAC3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)c1ccccc1-n1cccc1)C2
InChIInChI=1S/C20H20N4O3/c25-19(26)8-7-15-13-16-14-23(11-12-24(16)21-15)20(27)17-5-1-2-6-18(17)22-9-3-4-10-22/h1-6,9-10,13H,7-8,11-12,14H2,(H,25,26)
InChIKeyWLOPRDDLCITULE-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.35
Rot. Bonds5

About 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 56899152) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID56899152
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)c1ccccc1-n1cccc1)C2
InChIInChI=1S/C20H20N4O3/c25-19(26)8-7-15-13-16-14-23(11-12-24(16)21-15)20(27)17-5-1-2-6-18(17)22-9-3-4-10-22/h1-6,9-10,13H,7-8,11-12,14H2,(H,25,26)
InChIKeyWLOPRDDLCITULE-UHFFFAOYSA-N
XLogP2.35
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 56899152) is 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(C(=O)c1ccccc1-n1cccc1)C2.
What is the InChIKey of 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is WLOPRDDLCITULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-19(26)8-7-15-13-16-14-23(11-12-24(16)21-15)20(27)17-5-1-2-6-18(17)22-9-3-4-10-22/h1-6,9-10,13H,7-8,11-12,14H2,(H,25,26).
What are the key properties of 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 364.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-pyrrol-1-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 56899152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).