2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone

C11H15N5O5 — CID 566403

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCCCC1
InChIInChI=1S/C11H15N5O5/c1-8-10(15(18)19)11(16(20)21)12-14(8)7-9(17)13-5-3-2-4-6-13/h2-7H2,1H3
InChIKeyGGNXKKOXNLHGAH-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.02
Rot. Bonds4

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone

2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 566403) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID566403
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCCCC1
InChIInChI=1S/C11H15N5O5/c1-8-10(15(18)19)11(16(20)21)12-14(8)7-9(17)13-5-3-2-4-6-13/h2-7H2,1H3
InChIKeyGGNXKKOXNLHGAH-UHFFFAOYSA-N
XLogP1.02
TPSA124.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.02
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

2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 2842286
2-(5-Methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 2860602
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-propyl-acetamide
CID 3104806
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-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexyl-N-methylacetamide
CID 1101532
2-(4-Bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 2884302
2-(5-Methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 3099444
1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-2-methylpiperidine
CID 3887419
1-(2-Ethylpiperidyl)-2-(5-methyl-3-nitropyrazolyl)ethan-1-one
CID 3099443
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 755340

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone (CID 566403) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCCCC1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is GGNXKKOXNLHGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-8-10(15(18)19)11(16(20)21)12-14(8)7-9(17)13-5-3-2-4-6-13/h2-7H2,1H3.
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 297.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 566403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).