2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide

C17H18F3N3O2 — CID 142903474

IUPAC2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide
SMILESC/C=C(\C)Cn1nc(C(F)(F)F)cc1-c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C17H18F3N3O2/c1-3-11(2)9-23-14(8-15(22-23)17(18,19)20)12-4-6-13(7-5-12)25-10-16(21)24/h3-8H,9-10H2,1-2H3,(H2,21,24)/b11-3+
InChIKeyWOLQFZHMIXYGBU-QDEBKDIKSA-N
MW353.34 g/mol
LogP3.40
Rot. Bonds6

About 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide

2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide (PubChem CID 142903474) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide
PubChem CID142903474
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide
SMILESC/C=C(\C)Cn1nc(C(F)(F)F)cc1-c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C17H18F3N3O2/c1-3-11(2)9-23-14(8-15(22-23)17(18,19)20)12-4-6-13(7-5-12)25-10-16(21)24/h3-8H,9-10H2,1-2H3,(H2,21,24)/b11-3+
InChIKeyWOLQFZHMIXYGBU-QDEBKDIKSA-N
XLogP3.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328480
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632
2-(4-prop-2-enoxyphenoxy)acetamide
CID 3608594
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
CID 58806583
2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111689659
CID 88969762
CID 88969762
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
2-[4-(4-bromophenyl)phenoxy]acetamide
CID 7949184
4-[[5-[4-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 174870339
2-(4-pyrimidin-5-ylphenoxy)acetamide
CID 154238696
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71726505

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide (CID 142903474) is 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide is C/C=C(\C)Cn1nc(C(F)(F)F)cc1-c1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide?
The InChIKey is WOLQFZHMIXYGBU-QDEBKDIKSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-3-11(2)9-23-14(8-15(22-23)17(18,19)20)12-4-6-13(7-5-12)25-10-16(21)24/h3-8H,9-10H2,1-2H3,(H2,21,24)/b11-3+.
What are the key properties of 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide?
2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide has a molecular weight of 353.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(E)-2-methylbut-2-enyl]-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]acetamide is sourced from PubChem (CID 142903474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).