(Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid

C15H13F3N2O4 — CID 146487196

IUPAC(Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)ccc1C)C(=O)O
InChIInChI=1S/C15H13F3N2O4/c1-9-3-4-10(20-6-5-13(19-20)15(16,17)18)7-11(9)24-12(8-23-2)14(21)22/h3-8H,1-2H3,(H,21,22)/b12-8-
InChIKeyYJHSEPVIWIQQCN-WQLSENKSSA-N
MW342.27 g/mol
LogP3.15
Rot. Bonds5

About (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid

(Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid (PubChem CID 146487196) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid
PubChem CID146487196
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name(Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)ccc1C)C(=O)O
InChIInChI=1S/C15H13F3N2O4/c1-9-3-4-10(20-6-5-13(19-20)15(16,17)18)7-11(9)24-12(8-23-2)14(21)22/h3-8H,1-2H3,(H,21,22)/b12-8-
InChIKeyYJHSEPVIWIQQCN-WQLSENKSSA-N
XLogP3.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid?
The IUPAC name of (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid (CID 146487196) is (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid?
The canonical SMILES for (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid is CO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)ccc1C)C(=O)O.
What is the InChIKey of (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid?
The InChIKey is YJHSEPVIWIQQCN-WQLSENKSSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-9-3-4-10(20-6-5-13(19-20)15(16,17)18)7-11(9)24-12(8-23-2)14(21)22/h3-8H,1-2H3,(H,21,22)/b12-8-.
What are the key properties of (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid?
(Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid has a molecular weight of 342.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-2-[2-methyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 146487196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).