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

C12H9F3N2O2 — CID 58438691

IUPACmethyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)9-4-3-8(17-6-2-5-16-17)7-10(9)12(13,14)15/h2-7H,1H3
InChIKeyPVFFKTSXJFNHTO-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.68
Rot. Bonds2

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

methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate (PubChem CID 58438691) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate
PubChem CID58438691
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Namemethyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)9-4-3-8(17-6-2-5-16-17)7-10(9)12(13,14)15/h2-7H,1H3
InChIKeyPVFFKTSXJFNHTO-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate (CID 58438691) is methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(-n2cccn2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
The InChIKey is PVFFKTSXJFNHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-11(18)9-4-3-8(17-6-2-5-16-17)7-10(9)12(13,14)15/h2-7H,1H3.
What are the key properties of methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate has a molecular weight of 270.21 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 58438691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).