3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C15H12BrF3N4O2 — CID 137405489

IUPAC3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(Cn1cc(Br)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N4O2/c1-14(25,8-23-7-10(16)6-21-23)13(24)22-11-3-2-9(5-20)12(4-11)15(17,18)19/h2-4,6-7,25H,8H2,1H3,(H,22,24)
InChIKeyLEGHONJHDMCQKI-UHFFFAOYSA-N
MW417.19 g/mol
LogP2.93
Rot. Bonds4

About 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 137405489) has the molecular formula C15H12BrF3N4O2 and a molecular weight of 417.19 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID137405489
Molecular FormulaC15H12BrF3N4O2
Molecular Weight417.19 g/mol
Exact Mass416.01
IUPAC Name3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(Cn1cc(Br)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N4O2/c1-14(25,8-23-7-10(16)6-21-23)13(24)22-11-3-2-9(5-20)12(4-11)15(17,18)19/h2-4,6-7,25H,8H2,1H3,(H,22,24)
InChIKeyLEGHONJHDMCQKI-UHFFFAOYSA-N
XLogP2.93
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide
CID 166780003
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-(4-acetamidopyrazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 155141342
methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate
CID 155141245
3-(3-bromo-4-cyanopyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 146315099
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 135265096
(2S)-3-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 177381420
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 146513801
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide
CID 156876125

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 137405489) is 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is CC(O)(Cn1cc(Br)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is LEGHONJHDMCQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N4O2/c1-14(25,8-23-7-10(16)6-21-23)13(24)22-11-3-2-9(5-20)12(4-11)15(17,18)19/h2-4,6-7,25H,8H2,1H3,(H,22,24).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 417.19 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 137405489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).