5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H24N4O2 — CID 171439852

IUPAC5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCOCc1nc2cc(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C26H24N4O2/c1-2-3-14-32-17-23-25(20-11-12-21-19(15-20)10-7-13-27-21)26(31)30-24(28-23)16-22(29-30)18-8-5-4-6-9-18/h4-13,15-16,29H,2-3,14,17H2,1H3
InChIKeyCKVAPPVVOKJBQY-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.22
Rot. Bonds7

About 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 171439852) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID171439852
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCOCc1nc2cc(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C26H24N4O2/c1-2-3-14-32-17-23-25(20-11-12-21-19(15-20)10-7-13-27-21)26(31)30-24(28-23)16-22(29-30)18-8-5-4-6-9-18/h4-13,15-16,29H,2-3,14,17H2,1H3
InChIKeyCKVAPPVVOKJBQY-UHFFFAOYSA-N
XLogP5.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 171439852) is 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCCCOCc1nc2cc(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1.
What is the InChIKey of 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CKVAPPVVOKJBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-3-14-32-17-23-25(20-11-12-21-19(15-20)10-7-13-27-21)26(31)30-24(28-23)16-22(29-30)18-8-5-4-6-9-18/h4-13,15-16,29H,2-3,14,17H2,1H3.
What are the key properties of 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 424.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 171439852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).