2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one

C23H25ClN4O2 — CID 9146689

IUPAC2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCCCn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25ClN4O2/c1-2-3-11-28-22(29)20-10-5-4-9-19(20)21(25-28)23(30)27-14-12-26(13-15-27)18-8-6-7-17(24)16-18/h4-10,16H,2-3,11-15H2,1H3
InChIKeyURHNXVZZTKMKFF-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.81
Rot. Bonds5

About 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one

2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 9146689) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID9146689
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCCCn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25ClN4O2/c1-2-3-11-28-22(29)20-10-5-4-9-19(20)21(25-28)23(30)27-14-12-26(13-15-27)18-8-6-7-17(24)16-18/h4-10,16H,2-3,11-15H2,1H3
InChIKeyURHNXVZZTKMKFF-UHFFFAOYSA-N
XLogP3.81
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55716724
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 99164422
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one (CID 9146689) is 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one is CCCCn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is URHNXVZZTKMKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-2-3-11-28-22(29)20-10-5-4-9-19(20)21(25-28)23(30)27-14-12-26(13-15-27)18-8-6-7-17(24)16-18/h4-10,16H,2-3,11-15H2,1H3.
What are the key properties of 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 424.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 9146689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).