3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide

C23H42N4O4 — CID 19510916

IUPAC3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1[nH]nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C23H42N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(28)20-21(27(29)30)23(31-2)26-25-20/h3-19H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyUZCQVHVDZQFZQM-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.32
Rot. Bonds20

About 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide

3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide (PubChem CID 19510916) has the molecular formula C23H42N4O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide
PubChem CID19510916
Molecular FormulaC23H42N4O4
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Name3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1[nH]nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C23H42N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(28)20-21(27(29)30)23(31-2)26-25-20/h3-19H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyUZCQVHVDZQFZQM-UHFFFAOYSA-N
XLogP6.32
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-propan-2-yloxypropyl)-1H-pyrazole-5-carboxamide
CID 19511156
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511046
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511054
3-methoxy-N-(1-methylpiperidin-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19511053
N-(2-hydroxyphenyl)-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19510884
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
3-methoxy-4-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19510890
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511164
1-ethyl-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19511123
3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511174

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide (CID 19510916) is 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1[nH]nc(OC)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide?
The InChIKey is UZCQVHVDZQFZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(28)20-21(27(29)30)23(31-2)26-25-20/h3-19H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide?
3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide has a molecular weight of 438.61 g/mol, XLogP of 6.32, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19510916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).