5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide

C13H22N4O3 — CID 23275449

IUPAC5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
SMILESCCCCCCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-4-5-6-7-8-9-14-13(18)11-12(17(19)20)10(2)15-16-11/h3-9H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyQKOOGJXSIYGGSN-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.72
Rot. Bonds9

About 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide

5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide (PubChem CID 23275449) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
PubChem CID23275449
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
SMILESCCCCCCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-4-5-6-7-8-9-14-13(18)11-12(17(19)20)10(2)15-16-11/h3-9H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyQKOOGJXSIYGGSN-UHFFFAOYSA-N
XLogP2.72
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19510916
4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 119352511
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 71994371
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60614053
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
5-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]-1H-pyrazole-3-carboxamide
CID 60614236
N-dodecyl-3,5-dinitrobenzamide
CID 3416063

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide (CID 23275449) is 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide is CCCCCCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide?
The InChIKey is QKOOGJXSIYGGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-4-5-6-7-8-9-14-13(18)11-12(17(19)20)10(2)15-16-11/h3-9H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide?
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 23275449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).