3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C26H20N4O2 — CID 118408153

IUPAC3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccncc3)c(-c3ccc(OCC#Cc4ccccc4)cc3)c21
InChIInChI=1S/C26H20N4O2/c31-26-25-23(24(21-12-14-27-15-13-21)29-30(25)17-16-28-26)20-8-10-22(11-9-20)32-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15H,16-18H2,(H,28,31)
InChIKeyYQWQXQCXIRQQAF-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.79
Rot. Bonds4

About 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118408153) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID118408153
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccncc3)c(-c3ccc(OCC#Cc4ccccc4)cc3)c21
InChIInChI=1S/C26H20N4O2/c31-26-25-23(24(21-12-14-27-15-13-21)29-30(25)17-16-28-26)20-8-10-22(11-9-20)32-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15H,16-18H2,(H,28,31)
InChIKeyYQWQXQCXIRQQAF-UHFFFAOYSA-N
XLogP3.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 118408153) is 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccncc3)c(-c3ccc(OCC#Cc4ccccc4)cc3)c21.
What is the InChIKey of 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is YQWQXQCXIRQQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c31-26-25-23(24(21-12-14-27-15-13-21)29-30(25)17-16-28-26)20-8-10-22(11-9-20)32-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15H,16-18H2,(H,28,31).
What are the key properties of 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 420.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenylprop-2-ynoxy)phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118408153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).