ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate

C26H47N3O3 — CID 19266999

IUPACethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)OCC)n(C)n1
InChIInChI=1S/C26H47N3O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-25(30)23-22-24(29(3)28-23)26(31)32-5-2/h22H,4-21H2,1-3H3,(H,27,30)
InChIKeyJQMYCWAJUYNLFI-UHFFFAOYSA-N
MW449.68 g/mol
LogP6.59
Rot. Bonds20

About ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate

ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate (PubChem CID 19266999) has the molecular formula C26H47N3O3 and a molecular weight of 449.68 g/mol. Its IUPAC name is ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate
PubChem CID19266999
Molecular FormulaC26H47N3O3
Molecular Weight449.68 g/mol
Exact Mass449.36
IUPAC Nameethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)OCC)n(C)n1
InChIInChI=1S/C26H47N3O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-25(30)23-22-24(29(3)28-23)26(31)32-5-2/h22H,4-21H2,1-3H3,(H,27,30)
InChIKeyJQMYCWAJUYNLFI-UHFFFAOYSA-N
XLogP6.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-3-[3-(5-methylpyrazol-1-yl)propylcarbamoyl]pyrazole-5-carboxylate
CID 19267156
ethyl 1-methyl-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethylcarbamoyl]pyrazole-5-carboxylate
CID 4866858
ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
CID 19267074
ethyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 843011
methyl 6-[(1,5-dimethylpyrazole-3-carbonyl)amino]hexanoate
CID 113225419
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
N-hexyl-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 42759616
7-(1,5-dimethylpyrazol-4-yl)-N-hexylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466483
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
CID 61039145
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
ethyl 1-methyl-3-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrazole-5-carboxylate
CID 19278164
N-hexyl-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 37031751

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate (CID 19266999) is ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate is CCCCCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)OCC)n(C)n1.
What is the InChIKey of ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate?
The InChIKey is JQMYCWAJUYNLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-25(30)23-22-24(29(3)28-23)26(31)32-5-2/h22H,4-21H2,1-3H3,(H,27,30).
What are the key properties of ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate?
ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate has a molecular weight of 449.68 g/mol, XLogP of 6.59, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate is sourced from PubChem (CID 19266999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).