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

C13H11F3N2O2 — CID 15541085

IUPACmethyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-n2ccc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-5-6-18(17-8)9-3-4-10(12(19)20-2)11(7-9)13(14,15)16/h3-7H,1-2H3
InChIKeyPJEOOPYVEPEKFR-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.99
Rot. Bonds2

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

methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate (PubChem CID 15541085) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate
PubChem CID15541085
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-n2ccc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-5-6-18(17-8)9-3-4-10(12(19)20-2)11(7-9)13(14,15)16/h3-7H,1-2H3
InChIKeyPJEOOPYVEPEKFR-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate (CID 15541085) is methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(-n2ccc(C)n2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate?
The InChIKey is PJEOOPYVEPEKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-5-6-18(17-8)9-3-4-10(12(19)20-2)11(7-9)13(14,15)16/h3-7H,1-2H3.
What are the key properties of methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate?
methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate has a molecular weight of 284.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 15541085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).