N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide

C17H13F3N4O2 — CID 166780003

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide
SMILESC#CC(O)(Cn1cc(C)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O2/c1-3-16(26,10-24-9-11(2)8-22-24)15(25)23-13-5-4-12(7-21)14(6-13)17(18,19)20/h1,4-6,8-9,26H,10H2,2H3,(H,23,25)
InChIKeyUNQDJQVXYIDKQE-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.09
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide (PubChem CID 166780003) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide
PubChem CID166780003
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide
SMILESC#CC(O)(Cn1cc(C)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O2/c1-3-16(26,10-24-9-11(2)8-22-24)15(25)23-13-5-4-12(7-21)14(6-13)17(18,19)20/h1,4-6,8-9,26H,10H2,2H3,(H,23,25)
InChIKeyUNQDJQVXYIDKQE-UHFFFAOYSA-N
XLogP2.09
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)pyrazol-1-yl]methyl]but-3-ynamide
CID 156876125
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055
3-(4-acetamidopyrazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 155141342
1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide
CID 146513816
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 135265096
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide (CID 166780003) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide is C#CC(O)(Cn1cc(C)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide?
The InChIKey is UNQDJQVXYIDKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-3-16(26,10-24-9-11(2)8-22-24)15(25)23-13-5-4-12(7-21)14(6-13)17(18,19)20/h1,4-6,8-9,26H,10H2,2H3,(H,23,25).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide has a molecular weight of 362.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-[(4-methylpyrazol-1-yl)methyl]but-3-ynamide is sourced from PubChem (CID 166780003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).