3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol

C14H12BrF5N2O — CID 166474235

IUPAC3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol
SMILESCC(CO)Cn1cc(-c2ccc(Br)c(F)c2F)c(C(F)(F)F)n1
InChIInChI=1S/C14H12BrF5N2O/c1-7(6-23)4-22-5-9(13(21-22)14(18,19)20)8-2-3-10(15)12(17)11(8)16/h2-3,5,7,23H,4,6H2,1H3
InChIKeyLRALCYTZPONFKR-UHFFFAOYSA-N
MW399.16 g/mol
LogP4.24
Rot. Bonds4

About 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol

3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol (PubChem CID 166474235) has the molecular formula C14H12BrF5N2O and a molecular weight of 399.16 g/mol. Its IUPAC name is 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol
PubChem CID166474235
Molecular FormulaC14H12BrF5N2O
Molecular Weight399.16 g/mol
Exact Mass398.01
IUPAC Name3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol
SMILESCC(CO)Cn1cc(-c2ccc(Br)c(F)c2F)c(C(F)(F)F)n1
InChIInChI=1S/C14H12BrF5N2O/c1-7(6-23)4-22-5-9(13(21-22)14(18,19)20)8-2-3-10(15)12(17)11(8)16/h2-3,5,7,23H,4,6H2,1H3
InChIKeyLRALCYTZPONFKR-UHFFFAOYSA-N
XLogP4.24
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.16
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline
CID 166491526
3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
CID 166491213
N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166474406
6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole
CID 166491094
4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
CID 166491336
3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-fluoro-4-iodophenol
CID 166491478
1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 121213415
N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157025713
5-bromo-4-fluoro-2-methyl-3-propan-2-ylindazole
CID 135202630
4-(difluoromethyl)-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357698
3-[1-[(6-propan-2-yl-2-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
CID 110006261
2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 176915074

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol (CID 166474235) is 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol is CC(CO)Cn1cc(-c2ccc(Br)c(F)c2F)c(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol?
The InChIKey is LRALCYTZPONFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF5N2O/c1-7(6-23)4-22-5-9(13(21-22)14(18,19)20)8-2-3-10(15)12(17)11(8)16/h2-3,5,7,23H,4,6H2,1H3.
What are the key properties of 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol?
3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol has a molecular weight of 399.16 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2,3-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 166474235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).