methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

C13H11F3N2O2 — CID 82970137

IUPACmethyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)11-5-3-2-4-9(11)7-18-8-10(6-17-18)13(14,15)16/h2-6,8H,7H2,1H3
InChIKeyPOVYVDKAAKSFFV-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.74
Rot. Bonds3

About methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 82970137) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
PubChem CID82970137
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C13H11F3N2O2/c1-20-12(19)11-5-3-2-4-9(11)7-18-8-10(6-17-18)13(14,15)16/h2-6,8H,7H2,1H3
InChIKeyPOVYVDKAAKSFFV-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 4558015
methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate
CID 126837457
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402436
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19400604
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 115935524
methyl 2-[(1-ethylpyrazol-4-yl)oxymethyl]benzoate
CID 116800061

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (CID 82970137) is methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(C(F)(F)F)cn1.
What is the InChIKey of methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is POVYVDKAAKSFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-20-12(19)11-5-3-2-4-9(11)7-18-8-10(6-17-18)13(14,15)16/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 284.24 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 82970137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).