4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one

C21H23N5O4 — CID 2945767

IUPAC4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C21H23N5O4/c1-23-21(28)17-5-3-2-4-16(17)20(22-23)15-6-7-18(19(14-15)26(29)30)25-10-8-24(9-11-25)12-13-27/h2-7,14,27H,8-13H2,1H3
InChIKeyKBXRGOKFLWJQSP-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.62
Rot. Bonds5

About 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one

4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one (PubChem CID 2945767) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one
PubChem CID2945767
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C21H23N5O4/c1-23-21(28)17-5-3-2-4-16(17)20(22-23)15-6-7-18(19(14-15)26(29)30)25-10-8-24(9-11-25)12-13-27/h2-7,14,27H,8-13H2,1H3
InChIKeyKBXRGOKFLWJQSP-UHFFFAOYSA-N
XLogP1.62
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one (CID 2945767) is 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one is Cn1nc(-c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one?
The InChIKey is KBXRGOKFLWJQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-23-21(28)17-5-3-2-4-16(17)20(22-23)15-6-7-18(19(14-15)26(29)30)25-10-8-24(9-11-25)12-13-27/h2-7,14,27H,8-13H2,1H3.
What are the key properties of 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one?
4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one has a molecular weight of 409.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 2945767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).