3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate

C18H17F3N2O2 — CID 86814349

IUPAC3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)OCC#Cc1ccccc1
InChIInChI=1S/C18H17F3N2O2/c1-13-16(14(2)23(22-13)12-18(19,20)21)11-17(24)25-10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,10-12H2,1-2H3
InChIKeyFSDPULBGRFPQOI-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.20
Rot. Bonds4

About 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate

3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate (PubChem CID 86814349) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate
PubChem CID86814349
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)OCC#Cc1ccccc1
InChIInChI=1S/C18H17F3N2O2/c1-13-16(14(2)23(22-13)12-18(19,20)21)11-17(24)25-10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,10-12H2,1-2H3
InChIKeyFSDPULBGRFPQOI-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-Dimethyl-1-{4-[(E)-2-(4-trifluoromethyl-phenyl)-vinyl]-benzyl}-1H-pyrazol-4-yl)-acetic acid
CID 58071668
{3,5-Dimethyl-1-[4-(4-trifluoromethyl-phenylethynyl)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071838
ethyl 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16190367
(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 1080743
ethyl 2-amino-2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetate hydrochloride
CID 16351482
Ethyl 2-amino-2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetate
CID 16227335
Methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
CID 10253614
Ethyl[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetate
CID 60652879
[1-(4-amino-2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid methyl ester
CID 66707516
2-[3,5-Dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 66707589
2-[3,5-Dimethyl-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 68052954
3-[2-methyl-5-(4-trifluoromethyl-phenyl)-2H-pyrazol-3-yl]-propionic acid ethyl ester
CID 69282485

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate?
The IUPAC name of 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate (CID 86814349) is 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate.
What is the SMILES notation for 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate?
The canonical SMILES for 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)OCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate?
The InChIKey is FSDPULBGRFPQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-13-16(14(2)23(22-13)12-18(19,20)21)11-17(24)25-10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,10-12H2,1-2H3.
What are the key properties of 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate?
3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate has a molecular weight of 350.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 86814349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).