2-butyl-4-pyridin-3-ylphthalazin-1-one

C17H17N3O — CID 10265614

IUPAC2-butyl-4-pyridin-3-ylphthalazin-1-one
SMILESCCCCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O/c1-2-3-11-20-17(21)15-9-5-4-8-14(15)16(19-20)13-7-6-10-18-12-13/h4-10,12H,2-3,11H2,1H3
InChIKeyRZPJYOFXQSYAOW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.26
Rot. Bonds4

About 2-butyl-4-pyridin-3-ylphthalazin-1-one

2-butyl-4-pyridin-3-ylphthalazin-1-one (PubChem CID 10265614) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-butyl-4-pyridin-3-ylphthalazin-1-one.

Molecular Properties

Compound Name2-butyl-4-pyridin-3-ylphthalazin-1-one
PubChem CID10265614
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-butyl-4-pyridin-3-ylphthalazin-1-one
SMILESCCCCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O/c1-2-3-11-20-17(21)15-9-5-4-8-14(15)16(19-20)13-7-6-10-18-12-13/h4-10,12H,2-3,11H2,1H3
InChIKeyRZPJYOFXQSYAOW-UHFFFAOYSA-N
XLogP3.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-pyridin-3-ylphthalazin-1-one?
The IUPAC name of 2-butyl-4-pyridin-3-ylphthalazin-1-one (CID 10265614) is 2-butyl-4-pyridin-3-ylphthalazin-1-one.
What is the SMILES notation for 2-butyl-4-pyridin-3-ylphthalazin-1-one?
The canonical SMILES for 2-butyl-4-pyridin-3-ylphthalazin-1-one is CCCCn1nc(-c2cccnc2)c2ccccc2c1=O.
What is the InChIKey of 2-butyl-4-pyridin-3-ylphthalazin-1-one?
The InChIKey is RZPJYOFXQSYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-3-11-20-17(21)15-9-5-4-8-14(15)16(19-20)13-7-6-10-18-12-13/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 2-butyl-4-pyridin-3-ylphthalazin-1-one?
2-butyl-4-pyridin-3-ylphthalazin-1-one has a molecular weight of 279.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-pyridin-3-ylphthalazin-1-one is sourced from PubChem (CID 10265614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).