2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide

C16H23BrF3N3O — CID 19532714

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
SMILESCCCCCCNC(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C16H23BrF3N3O/c1-3-4-5-6-9-21-15(24)10(2)23-13(11-7-8-11)12(17)14(22-23)16(18,19)20/h10-11H,3-9H2,1-2H3,(H,21,24)
InChIKeyZWJZXFIBOUTVHD-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.80
Rot. Bonds8

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide (PubChem CID 19532714) has the molecular formula C16H23BrF3N3O and a molecular weight of 410.28 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
PubChem CID19532714
Molecular FormulaC16H23BrF3N3O
Molecular Weight410.28 g/mol
Exact Mass409.10
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
SMILESCCCCCCNC(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C16H23BrF3N3O/c1-3-4-5-6-9-21-15(24)10(2)23-13(11-7-8-11)12(17)14(22-23)16(18,19)20/h10-11H,3-9H2,1-2H3,(H,21,24)
InChIKeyZWJZXFIBOUTVHD-UHFFFAOYSA-N
XLogP4.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.80
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

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyethyl)propanamide
CID 19532767
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19532978
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylpropanamide
CID 19532961
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 19532808
(2S)-2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 40599289
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 4772082
(2S)-2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 51422477
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 19532801
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19532952
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 19532696
4-bromo-5-cyclopropyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 131564678
4-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-methylpyrazole-5-carboxamide
CID 4769402

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide (CID 19532714) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide is CCCCCCNC(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide?
The InChIKey is ZWJZXFIBOUTVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3N3O/c1-3-4-5-6-9-21-15(24)10(2)23-13(11-7-8-11)12(17)14(22-23)16(18,19)20/h10-11H,3-9H2,1-2H3,(H,21,24).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide has a molecular weight of 410.28 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide is sourced from PubChem (CID 19532714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).