2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one

C27H27N5O3 — CID 3986138

IUPAC2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCCN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(C)cc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C27H27N5O3/c1-3-29-14-16-30(17-15-29)21-12-13-24(32(34)35)25(18-21)31-27(33)23-7-5-4-6-22(23)26(28-31)20-10-8-19(2)9-11-20/h4-13,18H,3,14-17H2,1-2H3
InChIKeyZGWZUQJTUDOCMK-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.41
Rot. Bonds5

About 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one

2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 3986138) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID3986138
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCCN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(C)cc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C27H27N5O3/c1-3-29-14-16-30(17-15-29)21-12-13-24(32(34)35)25(18-21)31-27(33)23-7-5-4-6-22(23)26(28-31)20-10-8-19(2)9-11-20/h4-13,18H,3,14-17H2,1-2H3
InChIKeyZGWZUQJTUDOCMK-UHFFFAOYSA-N
XLogP4.41
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.41
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-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 2888161
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 3971077
2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 3400985
CID 89246728
CID 89246728
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160521
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]benzenecarboximidamide
CID 44512179

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one (CID 3986138) is 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one is CCN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(C)cc4)c4ccccc4c3=O)c2)CC1.
What is the InChIKey of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is ZGWZUQJTUDOCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-3-29-14-16-30(17-15-29)21-12-13-24(32(34)35)25(18-21)31-27(33)23-7-5-4-6-22(23)26(28-31)20-10-8-19(2)9-11-20/h4-13,18H,3,14-17H2,1-2H3.
What are the key properties of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 469.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 3986138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).