2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C15H17N5O3 — CID 2981386

IUPAC2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H17N5O3/c21-15(12-19-11-14(10-16-19)20(22)23)18-8-6-17(7-9-18)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2
InChIKeyLLCADEANQOMVJJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.14
Rot. Bonds4

About 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2981386) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2981386
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H17N5O3/c21-15(12-19-11-14(10-16-19)20(22)23)18-8-6-17(7-9-18)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2
InChIKeyLLCADEANQOMVJJ-UHFFFAOYSA-N
XLogP1.14
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 2981386) is 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LLCADEANQOMVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c21-15(12-19-11-14(10-16-19)20(22)23)18-8-6-17(7-9-18)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2.
What are the key properties of 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 315.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2981386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).