N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C10H15N5O5 — CID 3104807

IUPACN-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N5O5/c1-3-4-5-11-8(16)6-13-7(2)9(14(17)18)10(12-13)15(19)20/h3-6H2,1-2H3,(H,11,16)
InChIKeySPROQOXYQNCXKC-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.92
Rot. Bonds7

About N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 3104807) has the molecular formula C10H15N5O5 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID3104807
Molecular FormulaC10H15N5O5
Molecular Weight285.26 g/mol
Exact Mass285.11
IUPAC NameN-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N5O5/c1-3-4-5-11-8(16)6-13-7(2)9(14(17)18)10(12-13)15(19)20/h3-6H2,1-2H3,(H,11,16)
InChIKeySPROQOXYQNCXKC-UHFFFAOYSA-N
XLogP0.92
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(5-Methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 2860602
N-Cyclohexyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 749619
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-isopropylacetamide
CID 1258999
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
CID 702237
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)-N-propyl-acetamide
CID 3104806
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-1-piperidin-1-yl-ethanone
CID 566403
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 1207991
N-sec-Butyl-2-(4-chloro-5-methyl-3-nitro-pyrazol-1-yl)-acetamide
CID 3099435
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-isopropylacetamide
CID 749069
N-(cyanomethyl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 3131910

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 3104807) is N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is CCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C.
What is the InChIKey of N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is SPROQOXYQNCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O5/c1-3-4-5-11-8(16)6-13-7(2)9(14(17)18)10(12-13)15(19)20/h3-6H2,1-2H3,(H,11,16).
What are the key properties of N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 285.26 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3104807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).