1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

C18H21N5O4 — CID 134015977

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N5O4/c1-12-16(13(2)20(3)19-12)17(24)18(25)22-10-8-21(9-11-22)14-4-6-15(7-5-14)23(26)27/h4-7H,8-11H2,1-3H3
InChIKeyGLKYUUAEXSJDEW-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.48
Rot. Bonds4

About 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 134015977) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
PubChem CID134015977
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N5O4/c1-12-16(13(2)20(3)19-12)17(24)18(25)22-10-8-21(9-11-22)14-4-6-15(7-5-14)23(26)27/h4-7H,8-11H2,1-3H3
InChIKeyGLKYUUAEXSJDEW-UHFFFAOYSA-N
XLogP1.48
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.48
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': 'diketo_group', '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

(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3341324
1-(3,5-dimethylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 42893000
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 27035695
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273169
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (CID 134015977) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is Cc1nn(C)c(C)c1C(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is GLKYUUAEXSJDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-12-16(13(2)20(3)19-12)17(24)18(25)22-10-8-21(9-11-22)14-4-6-15(7-5-14)23(26)27/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 371.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 134015977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).