4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

C25H26ClFN4O3 — CID 55716724

IUPAC4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H26ClFN4O3/c1-2-3-6-11-31-24(33)19-8-5-4-7-18(19)22(28-31)25(34)30-14-12-29(13-15-30)23(32)20-16-17(26)9-10-21(20)27/h4-5,7-10,16H,2-3,6,11-15H2,1H3
InChIKeyXBMZXAOTORFOLP-UHFFFAOYSA-N
MW484.96 g/mol
LogP3.98
Rot. Bonds6

About 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (PubChem CID 55716724) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
PubChem CID55716724
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H26ClFN4O3/c1-2-3-6-11-31-24(33)19-8-5-4-7-18(19)22(28-31)25(34)30-14-12-29(13-15-30)23(32)20-16-17(26)9-10-21(20)27/h4-5,7-10,16H,2-3,6,11-15H2,1H3
InChIKeyXBMZXAOTORFOLP-UHFFFAOYSA-N
XLogP3.98
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-propylphthalazin-1-one
CID 35366950
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The IUPAC name of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (CID 55716724) is 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.
What is the SMILES notation for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The canonical SMILES for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is CCCCCn1nc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The InChIKey is XBMZXAOTORFOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-2-3-6-11-31-24(33)19-8-5-4-7-18(19)22(28-31)25(34)30-14-12-29(13-15-30)23(32)20-16-17(26)9-10-21(20)27/h4-5,7-10,16H,2-3,6,11-15H2,1H3.
What are the key properties of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one has a molecular weight of 484.96 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is sourced from PubChem (CID 55716724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).