2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone

C12H18N4O3 — CID 3887419

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCCC1C
InChIInChI=1S/C12H18N4O3/c1-9-5-3-4-6-14(9)12(17)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3
InChIKeySBVXTIIQXXDRTD-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.50
Rot. Bonds3

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

2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 3887419) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID3887419
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCCC1C
InChIInChI=1S/C12H18N4O3/c1-9-5-3-4-6-14(9)12(17)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3
InChIKeySBVXTIIQXXDRTD-UHFFFAOYSA-N
XLogP1.50
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
N-cyclohexyl-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 5055739
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-cycloheptyl-3-{3-nitro-5-methyl-1H-pyrazol-1-yl}propanamide
CID 843625
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone (CID 3887419) is 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCCCC1C.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is SBVXTIIQXXDRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9-5-3-4-6-14(9)12(17)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone?
2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 266.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3887419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).