methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate

C19H15F3N2O2 — CID 11256924

IUPACmethyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)cc1
InChIInChI=1S/C19H15F3N2O2/c1-24-17(13-7-9-15(10-8-13)19(20,21)22)11-16(23-24)12-3-5-14(6-4-12)18(25)26-2/h3-11H,1-2H3
InChIKeyKBIWAJKOJKHXHE-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.56
Rot. Bonds3

About methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate

methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate (PubChem CID 11256924) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate
PubChem CID11256924
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Namemethyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)cc1
InChIInChI=1S/C19H15F3N2O2/c1-24-17(13-7-9-15(10-8-13)19(20,21)22)11-16(23-24)12-3-5-14(6-4-12)18(25)26-2/h3-11H,1-2H3
InChIKeyKBIWAJKOJKHXHE-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate (CID 11256924) is methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)cc1.
What is the InChIKey of methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate?
The InChIKey is KBIWAJKOJKHXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-24-17(13-7-9-15(10-8-13)19(20,21)22)11-16(23-24)12-3-5-14(6-4-12)18(25)26-2/h3-11H,1-2H3.
What are the key properties of methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate?
methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate has a molecular weight of 360.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate is sourced from PubChem (CID 11256924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).