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

C11H18N4O3 — CID 141411595

IUPAC5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide
SMILESCCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-3-5-6-7-12-11(16)9-10(15(17)18)8(4-2)13-14-9/h3-7H2,1-2H3,(H,12,16)(H,13,14)
InChIKeyVKHMGDWCCCEZBI-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.80
Rot. Bonds7

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

5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide (PubChem CID 141411595) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide
PubChem CID141411595
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide
SMILESCCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-3-5-6-7-12-11(16)9-10(15(17)18)8(4-2)13-14-9/h3-7H2,1-2H3,(H,12,16)(H,13,14)
InChIKeyVKHMGDWCCCEZBI-UHFFFAOYSA-N
XLogP1.80
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.80
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-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide (CID 141411595) is 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide is CCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide?
The InChIKey is VKHMGDWCCCEZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-5-6-7-12-11(16)9-10(15(17)18)8(4-2)13-14-9/h3-7H2,1-2H3,(H,12,16)(H,13,14).
What are the key properties of 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide?
5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 141411595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).