methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate

C13H11F3N2O2 — CID 91610562

IUPACmethyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)9-4-2-8(3-5-9)6-10-7-17-18-11(10)13(14,15)16/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyLAJGQQITLMLZLX-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.81
Rot. Bonds3

About methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate

methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate (PubChem CID 91610562) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate
PubChem CID91610562
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)9-4-2-8(3-5-9)6-10-7-17-18-11(10)13(14,15)16/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyLAJGQQITLMLZLX-UHFFFAOYSA-N
XLogP2.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
CID 91220940
N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline
CID 91454135
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 4-[[pyrazin-2-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]methyl]benzoate
CID 121314594
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
CID 66939699
methyl 4-[(4-iodofuran-3-yl)methyl]benzoate
CID 10042977
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate
CID 47079536

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate (CID 91610562) is methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate?
The InChIKey is LAJGQQITLMLZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-20-12(19)9-4-2-8(3-5-9)6-10-7-17-18-11(10)13(14,15)16/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate?
methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate has a molecular weight of 284.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate is sourced from PubChem (CID 91610562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).