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

C16H15BrF3N3O2 — CID 19556174

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccccc1O
InChIInChI=1S/C16H15BrF3N3O2/c17-13-14(9-5-6-9)23(22-15(13)16(18,19)20)8-7-12(25)21-10-3-1-2-4-11(10)24/h1-4,9,24H,5-8H2,(H,21,25)
InChIKeyYGLXHUUPUOBULG-UHFFFAOYSA-N
MW418.21 g/mol
LogP4.28
Rot. Bonds5

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

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide (PubChem CID 19556174) has the molecular formula C16H15BrF3N3O2 and a molecular weight of 418.21 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
PubChem CID19556174
Molecular FormulaC16H15BrF3N3O2
Molecular Weight418.21 g/mol
Exact Mass417.03
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccccc1O
InChIInChI=1S/C16H15BrF3N3O2/c17-13-14(9-5-6-9)23(22-15(13)16(18,19)20)8-7-12(25)21-10-3-1-2-4-11(10)24/h1-4,9,24H,5-8H2,(H,21,25)
InChIKeyYGLXHUUPUOBULG-UHFFFAOYSA-N
XLogP4.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19556205
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-2-methylphenyl]propanamide
CID 19556346
N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19556420
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 19556334
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19556451
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19556262
propan-2-yl 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404477
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19399017
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19556366
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19556244
ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19556260

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide?
The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide (CID 19556174) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide is O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccccc1O.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide?
The InChIKey is YGLXHUUPUOBULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O2/c17-13-14(9-5-6-9)23(22-15(13)16(18,19)20)8-7-12(25)21-10-3-1-2-4-11(10)24/h1-4,9,24H,5-8H2,(H,21,25).
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide has a molecular weight of 418.21 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide is sourced from PubChem (CID 19556174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).