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

C12H17BrF3N3O — CID 19480917

IUPAC4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H17BrF3N3O/c1-3-4-5-6-7-17-11(20)9-8(13)10(12(14,15)16)18-19(9)2/h3-7H2,1-2H3,(H,17,20)
InChIKeyDKEYTRZFIPTKQH-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.51
Rot. Bonds6

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

4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19480917) has the molecular formula C12H17BrF3N3O and a molecular weight of 356.19 g/mol. Its IUPAC name is 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19480917
Molecular FormulaC12H17BrF3N3O
Molecular Weight356.19 g/mol
Exact Mass355.05
IUPAC Name4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H17BrF3N3O/c1-3-4-5-6-7-17-11(20)9-8(13)10(12(14,15)16)18-19(9)2/h3-7H2,1-2H3,(H,17,20)
InChIKeyDKEYTRZFIPTKQH-UHFFFAOYSA-N
XLogP3.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.51
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

N-cycloheptyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 1236015
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5053806
4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 843437
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1716418
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(cyanomethyl)acetamide
CID 4356591
4-Bromo-1,3-dimethyl-N~5~-(1-methyl-2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 4770997
4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018468
4-Bromo-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
CID 11601224
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-butylacetamide
CID 1899616
4-bromo-1,5-dimethyl-N,N-di(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 4768378
N-cyclohexyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4770701
4-bromo-N-tert-butyl-1,3-dimethylpyrazole-5-carboxamide
CID 15766811

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19480917) is 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCCCCNC(=O)c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DKEYTRZFIPTKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O/c1-3-4-5-6-7-17-11(20)9-8(13)10(12(14,15)16)18-19(9)2/h3-7H2,1-2H3,(H,17,20).
What are the key properties of 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 356.19 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hexyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).