1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide

C23H42N4O3 — CID 19263859

IUPAC1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H42N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23(28)22-21(27(29)30)20-26(2)25-22/h20H,3-19H2,1-2H3,(H,24,28)
InChIKeyTWANLQMWIGWJQD-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.32
Rot. Bonds19

About 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide

1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide (PubChem CID 19263859) has the molecular formula C23H42N4O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
PubChem CID19263859
Molecular FormulaC23H42N4O3
Molecular Weight422.61 g/mol
Exact Mass422.33
IUPAC Name1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H42N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23(28)22-21(27(29)30)20-26(2)25-22/h20H,3-19H2,1-2H3,(H,24,28)
InChIKeyTWANLQMWIGWJQD-UHFFFAOYSA-N
XLogP6.32
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
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

N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
CID 19496514
4-amino-N-hexyl-1-methylpyrazole-3-carboxamide
CID 65354108
N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4769951
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345751
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide (CID 19263859) is 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide?
The InChIKey is TWANLQMWIGWJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23(28)22-21(27(29)30)20-26(2)25-22/h20H,3-19H2,1-2H3,(H,24,28).
What are the key properties of 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide?
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide has a molecular weight of 422.61 g/mol, XLogP of 6.32, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide is sourced from PubChem (CID 19263859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).