2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

C17H22N6O3 — CID 19574201

IUPAC2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCc1c([N+](=O)[O-])cnn1C(C)C(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H22N6O3/c1-13-16(23(25)26)11-19-22(13)14(2)17(24)21-8-6-20(7-9-21)12-15-4-3-5-18-10-15/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyZDODWLMMGYLLOI-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.40
Rot. Bonds5

About 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 19574201) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID19574201
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCc1c([N+](=O)[O-])cnn1C(C)C(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H22N6O3/c1-13-16(23(25)26)11-19-22(13)14(2)17(24)21-8-6-20(7-9-21)12-15-4-3-5-18-10-15/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyZDODWLMMGYLLOI-UHFFFAOYSA-N
XLogP1.40
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.40
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

1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536638
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
2-(3-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572696
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536674
3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572747
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 135836274
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one (CID 19574201) is 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one is Cc1c([N+](=O)[O-])cnn1C(C)C(=O)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZDODWLMMGYLLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-13-16(23(25)26)11-19-22(13)14(2)17(24)21-8-6-20(7-9-21)12-15-4-3-5-18-10-15/h3-5,10-11,14H,6-9,12H2,1-2H3.
What are the key properties of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 358.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19574201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).