4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one

C21H19N5O4 — CID 133336860

IUPAC4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
SMILESCn1cc(N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2=O)cn1
InChIInChI=1S/C21H19N5O4/c1-23-13-17(12-22-23)25-10-9-24(14-20(25)27)18-8-7-16(11-19(18)26(29)30)21(28)15-5-3-2-4-6-15/h2-8,11-13H,9-10,14H2,1H3
InChIKeySOMYWAYYLQMCDI-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.41
Rot. Bonds5

About 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one

4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one (PubChem CID 133336860) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
PubChem CID133336860
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
SMILESCn1cc(N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2=O)cn1
InChIInChI=1S/C21H19N5O4/c1-23-13-17(12-22-23)25-10-9-24(14-20(25)27)18-8-7-16(11-19(18)26(29)30)21(28)15-5-3-2-4-6-15/h2-8,11-13H,9-10,14H2,1H3
InChIKeySOMYWAYYLQMCDI-UHFFFAOYSA-N
XLogP2.41
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.41
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-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]-3-nitrobenzonitrile
CID 71861507
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one (CID 133336860) is 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one is Cn1cc(N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2=O)cn1.
What is the InChIKey of 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The InChIKey is SOMYWAYYLQMCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-23-13-17(12-22-23)25-10-9-24(14-20(25)27)18-8-7-16(11-19(18)26(29)30)21(28)15-5-3-2-4-6-15/h2-8,11-13H,9-10,14H2,1H3.
What are the key properties of 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one?
4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one has a molecular weight of 405.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 133336860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).