2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one

C21H21N5O4 — CID 7921160

IUPAC2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O4/c1-2-25-20(27)18-6-4-3-5-17(18)19(22-25)21(28)24-13-11-23(12-14-24)15-7-9-16(10-8-15)26(29)30/h3-10H,2,11-14H2,1H3
InChIKeyNMCOMWGGBNGIJM-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.29
Rot. Bonds4

About 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one

2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 7921160) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID7921160
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O4/c1-2-25-20(27)18-6-4-3-5-17(18)19(22-25)21(28)24-13-11-23(12-14-24)15-7-9-16(10-8-15)26(29)30/h3-10H,2,11-14H2,1H3
InChIKeyNMCOMWGGBNGIJM-UHFFFAOYSA-N
XLogP2.29
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630933
1-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433439
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
2-methyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 9254342

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one (CID 7921160) is 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one is CCn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is NMCOMWGGBNGIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-25-20(27)18-6-4-3-5-17(18)19(22-25)21(28)24-13-11-23(12-14-24)15-7-9-16(10-8-15)26(29)30/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one?
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 407.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 7921160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).