[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate

C15H15F3N2O2 — CID 174615107

IUPAC[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate
SMILESCc1n[nH]c(C)c1CC(OC=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c1-9-13(10(2)20-19-9)7-14(22-8-21)11-4-3-5-12(6-11)15(16,17)18/h3-6,8,14H,7H2,1-2H3,(H,19,20)
InChIKeyJVSGUJSHLLPUII-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.50
Rot. Bonds5

About [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate

[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate (PubChem CID 174615107) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate.

Molecular Properties

Compound Name[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate
PubChem CID174615107
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate
SMILESCc1n[nH]c(C)c1CC(OC=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c1-9-13(10(2)20-19-9)7-14(22-8-21)11-4-3-5-12(6-11)15(16,17)18/h3-6,8,14H,7H2,1-2H3,(H,19,20)
InChIKeyJVSGUJSHLLPUII-UHFFFAOYSA-N
XLogP3.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate
CID 174447240
[1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl] formate
CID 174405929
[2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl] formate
CID 174599570
[1-(3-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]ethyl] formate
CID 174717787
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 56719692
(2S)-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 44562793
1-(2-bromo-1-methoxyethyl)-3-(trifluoromethyl)benzene
CID 10589008
trichloro-[1-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 22373348
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 88928818
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43723810
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide;hydrochloride
CID 126460275

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
The IUPAC name of [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate (CID 174615107) is [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate.
What is the SMILES notation for [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
The canonical SMILES for [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate is Cc1n[nH]c(C)c1CC(OC=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
The InChIKey is JVSGUJSHLLPUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-9-13(10(2)20-19-9)7-14(22-8-21)11-4-3-5-12(6-11)15(16,17)18/h3-6,8,14H,7H2,1-2H3,(H,19,20).
What are the key properties of [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate?
[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate has a molecular weight of 312.29 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] formate is sourced from PubChem (CID 174615107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).