(2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one

C13H10BrF3N2O2 — CID 125483302

IUPAC(2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESC[C@@H](C(=O)c1ccc(OC(F)(F)F)cc1)n1cc(Br)cn1
InChIInChI=1S/C13H10BrF3N2O2/c1-8(19-7-10(14)6-18-19)12(20)9-2-4-11(5-3-9)21-13(15,16)17/h2-8H,1H3/t8-/m0/s1
InChIKeyQXHJSGFHOYMBJS-QMMMGPOBSA-N
MW363.13 g/mol
LogP3.99
Rot. Bonds4

About (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one

(2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 125483302) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID125483302
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Name(2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESC[C@@H](C(=O)c1ccc(OC(F)(F)F)cc1)n1cc(Br)cn1
InChIInChI=1S/C13H10BrF3N2O2/c1-8(19-7-10(14)6-18-19)12(20)9-2-4-11(5-3-9)21-13(15,16)17/h2-8H,1H3/t8-/m0/s1
InChIKeyQXHJSGFHOYMBJS-QMMMGPOBSA-N
XLogP3.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 114265866
1-(4-bromophenyl)-2-(4-chloropyrazol-1-yl)propan-1-one
CID 54909777
(2S)-2-(4-bromopyrazol-1-yl)propanehydrazide
CID 7026116
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
CID 130734809
(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide
CID 35522913
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
CID 1489087
2-(4-bromopyrazol-1-yl)-N-carbamoylpropanamide
CID 61029814
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 122599615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 125483302) is (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one is C[C@@H](C(=O)c1ccc(OC(F)(F)F)cc1)n1cc(Br)cn1.
What is the InChIKey of (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is QXHJSGFHOYMBJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c1-8(19-7-10(14)6-18-19)12(20)9-2-4-11(5-3-9)21-13(15,16)17/h2-8H,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
(2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 363.13 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 125483302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).