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

C13H19ClN4O3 — CID 2842286

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H19ClN4O3/c1-3-10-6-4-5-7-16(10)11(19)8-17-9(2)12(14)13(15-17)18(20)21/h10H,3-8H2,1-2H3
InChIKeyITIGKKSMCMUWRE-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.54
Rot. Bonds4

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

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 2842286) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID2842286
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H19ClN4O3/c1-3-10-6-4-5-7-16(10)11(19)8-17-9(2)12(14)13(15-17)18(20)21/h10H,3-8H2,1-2H3
InChIKeyITIGKKSMCMUWRE-UHFFFAOYSA-N
XLogP2.54
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.54
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-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099436
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexylbutanamide
CID 757094
1-(4-Adamantanylpiperazinyl)-2-(4-chloro-5-methyl-3-nitropyrazolyl)ethan-1-one
CID 4915781
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 702237
4-chloro-3-nitro-5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-pyrazole
CID 749630
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(diethylamino)propyl]acetamide
CID 3106236
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-cyclohexyl-acetamide
CID 824587
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
N-sec-Butyl-2-(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3099435
1-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)azepane
CID 813434
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-(4-methylpiperazinyl)ethan-1-one
CID 742283

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone (CID 2842286) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is ITIGKKSMCMUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-3-10-6-4-5-7-16(10)11(19)8-17-9(2)12(14)13(15-17)18(20)21/h10H,3-8H2,1-2H3.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 314.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 2842286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).