4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C24H41BrF3N3O — CID 19268166

IUPAC4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C24H41BrF3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)21-20(25)22(24(26,27)28)31(2)30-21/h3-19H2,1-2H3,(H,29,32)
InChIKeyNZKZWSGHZMZPMW-UHFFFAOYSA-N
MW524.51 g/mol
LogP8.19
Rot. Bonds18

About 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268166) has the molecular formula C24H41BrF3N3O and a molecular weight of 524.51 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268166
Molecular FormulaC24H41BrF3N3O
Molecular Weight524.51 g/mol
Exact Mass523.24
IUPAC Name4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C24H41BrF3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)21-20(25)22(24(26,27)28)31(2)30-21/h3-19H2,1-2H3,(H,29,32)
InChIKeyNZKZWSGHZMZPMW-UHFFFAOYSA-N
XLogP8.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19268221
4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
CID 19266131
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268292
4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268210
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268180
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268135
4-chloro-N-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268098
4-chloro-N-[2-(diethylamino)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268103
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
3-bromo-N-octadecylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462073
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268377

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268166) is 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is NZKZWSGHZMZPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41BrF3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)21-20(25)22(24(26,27)28)31(2)30-21/h3-19H2,1-2H3,(H,29,32).
What are the key properties of 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 8.19, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).