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

C16H11BrF3N5O2 — CID 146315100

IUPAC(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(C#N)c(Br)n1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C16H11BrF3N5O2/c1-15(27,8-25-7-10(6-22)13(17)24-25)14(26)23-12-3-2-9(5-21)4-11(12)16(18,19)20/h2-4,7,27H,8H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyWXXIALZKUZHERC-HNNXBMFYSA-N
MW442.20 g/mol
LogP2.80
Rot. Bonds4

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

(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 146315100) has the molecular formula C16H11BrF3N5O2 and a molecular weight of 442.20 g/mol. Its IUPAC name is (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID146315100
Molecular FormulaC16H11BrF3N5O2
Molecular Weight442.20 g/mol
Exact Mass441.00
IUPAC Name(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(C#N)c(Br)n1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C16H11BrF3N5O2/c1-15(27,8-25-7-10(6-22)13(17)24-25)14(26)23-12-3-2-9(5-21)4-11(12)16(18,19)20/h2-4,7,27H,8H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyWXXIALZKUZHERC-HNNXBMFYSA-N
XLogP2.80
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.20
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-4-cyanopyrazol-1-yl)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 146315099
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
CID 155732291
2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 76888025
(2S)-3-(4-cyano-2-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122650647
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157
5-bromo-N-[4-cyano-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 60705604
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 146315100) is (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1cc(C#N)c(Br)n1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is WXXIALZKUZHERC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11BrF3N5O2/c1-15(27,8-25-7-10(6-22)13(17)24-25)14(26)23-12-3-2-9(5-21)4-11(12)16(18,19)20/h2-4,7,27H,8H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 442.20 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-bromo-4-cyanopyrazol-1-yl)-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 146315100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).