N-butyl-2-(4-nitropyrazol-1-yl)acetamide

C9H14N4O3 — CID 4599533

IUPACN-butyl-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O3/c1-2-3-4-10-9(14)7-12-6-8(5-11-12)13(15)16/h5-6H,2-4,7H2,1H3,(H,10,14)
InChIKeyOVIIDULQPVGIDD-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.71
Rot. Bonds6

About N-butyl-2-(4-nitropyrazol-1-yl)acetamide

N-butyl-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4599533) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-butyl-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4599533
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-butyl-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H14N4O3/c1-2-3-4-10-9(14)7-12-6-8(5-11-12)13(15)16/h5-6H,2-4,7H2,1H3,(H,10,14)
InChIKeyOVIIDULQPVGIDD-UHFFFAOYSA-N
XLogP0.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
diethyl-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]azanium
CID 7343395
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(3-aminobutyl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119496278
N-butyl-2-(4-methylpyrazol-1-yl)acetamide
CID 19526650
4-nitro-1-octylpyrazole
CID 50999936
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516128
1-butyl-4-nitropyrazole
CID 50999673
N-(2-hydroxy-2-methylbutyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 65110193
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-butyl-2-(4-nitropyrazol-1-yl)acetamide (CID 4599533) is N-butyl-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-butyl-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-butyl-2-(4-nitropyrazol-1-yl)acetamide is CCCCNC(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-butyl-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is OVIIDULQPVGIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-3-4-10-9(14)7-12-6-8(5-11-12)13(15)16/h5-6H,2-4,7H2,1H3,(H,10,14).
What are the key properties of N-butyl-2-(4-nitropyrazol-1-yl)acetamide?
N-butyl-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 226.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4599533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).