methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate

C13H10F4N2O2 — CID 162365238

IUPACmethyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccn(C)n2)c(C(F)(F)F)cc1F
InChIInChI=1S/C13H10F4N2O2/c1-19-4-3-11(18-19)7-5-8(12(20)21-2)10(14)6-9(7)13(15,16)17/h3-6H,1-2H3
InChIKeyOEZMPDBFAZNIJE-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.03
Rot. Bonds2

About methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate

methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate (PubChem CID 162365238) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
PubChem CID162365238
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Namemethyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccn(C)n2)c(C(F)(F)F)cc1F
InChIInChI=1S/C13H10F4N2O2/c1-19-4-3-11(18-19)7-5-8(12(20)21-2)10(14)6-9(7)13(15,16)17/h3-6H,1-2H3
InChIKeyOEZMPDBFAZNIJE-UHFFFAOYSA-N
XLogP3.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate (CID 162365238) is methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccn(C)n2)c(C(F)(F)F)cc1F.
What is the InChIKey of methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is OEZMPDBFAZNIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c1-19-4-3-11(18-19)7-5-8(12(20)21-2)10(14)6-9(7)13(15,16)17/h3-6H,1-2H3.
What are the key properties of methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate?
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 302.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 162365238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).