methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate

C17H13F3N2O3 — CID 23624474

IUPACmethyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C#Cc2cccc(C(F)(F)F)c2)c(C)nn1C
InChIInChI=1S/C17H13F3N2O3/c1-10-13(14(22(2)21-10)15(23)16(24)25-3)8-7-11-5-4-6-12(9-11)17(18,19)20/h4-6,9H,1-3H3
InChIKeyOKSAXUTYSGRLCD-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate

methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate (PubChem CID 23624474) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate
PubChem CID23624474
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Namemethyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C#Cc2cccc(C(F)(F)F)c2)c(C)nn1C
InChIInChI=1S/C17H13F3N2O3/c1-10-13(14(22(2)21-10)15(23)16(24)25-3)8-7-11-5-4-6-12(9-11)17(18,19)20/h4-6,9H,1-3H3
InChIKeyOKSAXUTYSGRLCD-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate
CID 67047779
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112811699
3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
CID 67048234
2-[3-(trifluoromethyl)anilino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86908675
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31872143
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine
CID 106225701
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate (CID 23624474) is methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate is COC(=O)C(=O)c1c(C#Cc2cccc(C(F)(F)F)c2)c(C)nn1C.
What is the InChIKey of methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate?
The InChIKey is OKSAXUTYSGRLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-10-13(14(22(2)21-10)15(23)16(24)25-3)8-7-11-5-4-6-12(9-11)17(18,19)20/h4-6,9H,1-3H3.
What are the key properties of methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate?
methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate has a molecular weight of 350.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate is sourced from PubChem (CID 23624474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).