2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

C11H17N5O3 — CID 3099444

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H17N5O3/c1-9-7-10(16(18)19)12-15(9)8-11(17)14-5-3-13(2)4-6-14/h7H,3-6,8H2,1-2H3
InChIKeyKGYKROQBDDMTOB-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.13
Rot. Bonds3

About 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 3099444) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID3099444
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H17N5O3/c1-9-7-10(16(18)19)12-15(9)8-11(17)14-5-3-13(2)4-6-14/h7H,3-6,8H2,1-2H3
InChIKeyKGYKROQBDDMTOB-UHFFFAOYSA-N
XLogP-0.13
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.13
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

1-(3,5-Dimethylpyrazolyl)-2-(5-methyl-3-nitropyrazolyl)ethan-1-one
CID 1508889
2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 2842286
1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4766135
4-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)morpholine
CID 674776
N-Cyclohexyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 749619
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099445
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-1-piperidin-1-yl-ethanone
CID 566403
N-Cyclohexyl-N-methyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 752935
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 742283
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 749077
2-(4-Bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 2884302
1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-2-methylpiperidine
CID 3887419

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone (CID 3099444) is 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KGYKROQBDDMTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-9-7-10(16(18)19)12-15(9)8-11(17)14-5-3-13(2)4-6-14/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 267.29 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3099444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).