4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride

C17H14ClN3O2 — CID 10314393

IUPAC4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride
SMILESO=C(Cl)CCCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O2/c18-15(22)8-4-10-21-17(23)14-7-2-1-6-13(14)16(20-21)12-5-3-9-19-11-12/h1-3,5-7,9,11H,4,8,10H2
InChIKeyUCHYVLJOHDTXAV-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.00
Rot. Bonds5

About 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride

4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride (PubChem CID 10314393) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride.

Molecular Properties

Compound Name4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride
PubChem CID10314393
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride
SMILESO=C(Cl)CCCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O2/c18-15(22)8-4-10-21-17(23)14-7-2-1-6-13(14)16(20-21)12-5-3-9-19-11-12/h1-3,5-7,9,11H,4,8,10H2
InChIKeyUCHYVLJOHDTXAV-UHFFFAOYSA-N
XLogP3.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one
CID 11725990
2-methyl-4-pyridin-3-ylphthalazin-1-one
CID 10060065
4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one
CID 10021488
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
dimethyl-[2-(1-oxo-4-phenylphthalazin-2-yl)ethyl]azanium chloride
CID 43834263
N-naphthalen-1-yl-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide
CID 1085033
2-butyl-4-(3-chlorophenyl)phthalazin-1-one
CID 86166030
2-(4-fluorophenyl)-4-pyridin-3-ylphthalazin-1-one
CID 22079223
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-naphthalen-1-ylpropanamide
CID 3846453

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride?
The IUPAC name of 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride (CID 10314393) is 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride.
What is the SMILES notation for 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride?
The canonical SMILES for 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride is O=C(Cl)CCCn1nc(-c2cccnc2)c2ccccc2c1=O.
What is the InChIKey of 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride?
The InChIKey is UCHYVLJOHDTXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-15(22)8-4-10-21-17(23)14-7-2-1-6-13(14)16(20-21)12-5-3-9-19-11-12/h1-3,5-7,9,11H,4,8,10H2.
What are the key properties of 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride?
4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride has a molecular weight of 327.77 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride is sourced from PubChem (CID 10314393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).