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

C10H16N4O3 — CID 2840083

IUPACN-hexyl-4-nitro-1H-pyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-2-3-4-5-6-11-10(15)9-8(14(16)17)7-12-13-9/h7H,2-6H2,1H3,(H,11,15)(H,12,13)
InChIKeyWKZVLBSWCJQPDX-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.63
Rot. Bonds7

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

N-hexyl-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 2840083) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-hexyl-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-hexyl-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID2840083
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-hexyl-4-nitro-1H-pyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-2-3-4-5-6-11-10(15)9-8(14(16)17)7-12-13-9/h7H,2-6H2,1H3,(H,11,15)(H,12,13)
InChIKeyWKZVLBSWCJQPDX-UHFFFAOYSA-N
XLogP1.63
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.63
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

4-bromo-N-hexyl-1H-pyrazole-5-carboxamide
CID 19511210
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
1-ethyl-4-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-N-propylpyrazole-3-carboxamide
CID 19398313
3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19510916
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19479562
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-hexyl-4-nitro-1H-pyrazole-5-carboxamide (CID 2840083) is N-hexyl-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-hexyl-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-hexyl-4-nitro-1H-pyrazole-5-carboxamide is CCCCCCNC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-hexyl-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is WKZVLBSWCJQPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-2-3-4-5-6-11-10(15)9-8(14(16)17)7-12-13-9/h7H,2-6H2,1H3,(H,11,15)(H,12,13).
What are the key properties of N-hexyl-4-nitro-1H-pyrazole-5-carboxamide?
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 240.26 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2840083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).