methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate

C14H13F3N2O2 — CID 79204308

IUPACmethyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2cc(F)c(F)c(F)c2)c1C
InChIInChI=1S/C14H13F3N2O2/c1-7-10(6-13(20)21-3)8(2)19(18-7)9-4-11(15)14(17)12(16)5-9/h4-5H,6H2,1-3H3
InChIKeyFSUXHGAMXKJMAJ-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.62
Rot. Bonds3

About methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate

methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate (PubChem CID 79204308) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate
PubChem CID79204308
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Namemethyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2cc(F)c(F)c(F)c2)c1C
InChIInChI=1S/C14H13F3N2O2/c1-7-10(6-13(20)21-3)8(2)19(18-7)9-4-11(15)14(17)12(16)5-9/h4-5H,6H2,1-3H3
InChIKeyFSUXHGAMXKJMAJ-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 79204319
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381058
methyl 3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 61381036
methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
CID 131522838
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995817
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 79194285
methyl 3-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995945

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate (CID 79204308) is methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate is COC(=O)Cc1c(C)nn(-c2cc(F)c(F)c(F)c2)c1C.
What is the InChIKey of methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate?
The InChIKey is FSUXHGAMXKJMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-7-10(6-13(20)21-3)8(2)19(18-7)9-4-11(15)14(17)12(16)5-9/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate?
methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate has a molecular weight of 298.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 79204308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).