5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide

C12H20N4O3 — CID 141411600

IUPAC5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-3-5-6-7-8-13-12(17)10-11(16(18)19)9(4-2)14-15-10/h3-8H2,1-2H3,(H,13,17)(H,14,15)
InChIKeyZYPSESUWFMRTFM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.19
Rot. Bonds8

About 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide

5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 141411600) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID141411600
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-3-5-6-7-8-13-12(17)10-11(16(18)19)9(4-2)14-15-10/h3-8H2,1-2H3,(H,13,17)(H,14,15)
InChIKeyZYPSESUWFMRTFM-UHFFFAOYSA-N
XLogP2.19
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide (CID 141411600) is 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide is CCCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is ZYPSESUWFMRTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-5-6-7-8-13-12(17)10-11(16(18)19)9(4-2)14-15-10/h3-8H2,1-2H3,(H,13,17)(H,14,15).
What are the key properties of 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide?
5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 141411600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).