2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one

C31H24ClN5O4 — CID 3400985

IUPAC2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C31H24ClN5O4/c32-23-12-10-22(11-13-23)30(38)35-18-16-34(17-19-35)24-14-15-27(37(40)41)28(20-24)36-31(39)26-9-5-4-8-25(26)29(33-36)21-6-2-1-3-7-21/h1-15,20H,16-19H2
InChIKeyTUXIISKWLAOFOR-UHFFFAOYSA-N
MW566.02 g/mol
LogP5.58
Rot. Bonds5

About 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one

2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one (PubChem CID 3400985) has the molecular formula C31H24ClN5O4 and a molecular weight of 566.02 g/mol. Its IUPAC name is 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
PubChem CID3400985
Molecular FormulaC31H24ClN5O4
Molecular Weight566.02 g/mol
Exact Mass565.15
IUPAC Name2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C31H24ClN5O4/c32-23-12-10-22(11-13-23)30(38)35-18-16-34(17-19-35)24-14-15-27(37(40)41)28(20-24)36-31(39)26-9-5-4-8-25(26)29(33-36)21-6-2-1-3-7-21/h1-15,20H,16-19H2
InChIKeyTUXIISKWLAOFOR-UHFFFAOYSA-N
XLogP5.58
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 3971077
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 87717921
2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 69162344
CID 89246728
CID 89246728
N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
CID 44512179
4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 2888161
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one (CID 3400985) is 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one is O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1.
What is the InChIKey of 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one?
The InChIKey is TUXIISKWLAOFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5O4/c32-23-12-10-22(11-13-23)30(38)35-18-16-34(17-19-35)24-14-15-27(37(40)41)28(20-24)36-31(39)26-9-5-4-8-25(26)29(33-36)21-6-2-1-3-7-21/h1-15,20H,16-19H2.
What are the key properties of 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one?
2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one has a molecular weight of 566.02 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 3400985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).