2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C17H21N5O3 — CID 2450066

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-13-17(22(24)25)14(2)21(18-13)12-16(23)20-10-8-19(9-11-20)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyFTXMCKQXUJMOTE-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.76
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2450066) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2450066
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-13-17(22(24)25)14(2)21(18-13)12-16(23)20-10-8-19(9-11-20)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyFTXMCKQXUJMOTE-UHFFFAOYSA-N
XLogP1.76
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.76
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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Related Compounds

N-benzyl-N-methyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 671670
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 2235553
1-[3-(3,5-Dimethylpyrazolyl)-4-nitrophenyl]-4-methylpiperazine
CID 2845118
1-(4-Benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 749118
N-benzyl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749622
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 2161196
4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 2440164
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 2569967
1-Acetyl-4-[3-(3,5-dimethylpyrazolyl)-4-nitrophenyl]piperazine
CID 2905751
1-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoyl]indoline
CID 2982284
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-propylacetamide
CID 16275741

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 2450066) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is FTXMCKQXUJMOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-13-17(22(24)25)14(2)21(18-13)12-16(23)20-10-8-19(9-11-20)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 343.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2450066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).