(E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid

C20H14ClF3N2O3 — CID 57458219

IUPAC(E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C20H14ClF3N2O3/c21-16-6-1-2-7-17(16)26-14(11-18(25-26)20(22,23)24)12-29-15-5-3-4-13(10-15)8-9-19(27)28/h1-11H,12H2,(H,27,28)/b9-8+
InChIKeyKWTAFKIIDZSVGC-CMDGGOBGSA-N
MW422.79 g/mol
LogP5.22
Rot. Bonds6

About (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 57458219) has the molecular formula C20H14ClF3N2O3 and a molecular weight of 422.79 g/mol. Its IUPAC name is (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid
PubChem CID57458219
Molecular FormulaC20H14ClF3N2O3
Molecular Weight422.79 g/mol
Exact Mass422.06
IUPAC Name(E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C20H14ClF3N2O3/c21-16-6-1-2-7-17(16)26-14(11-18(25-26)20(22,23)24)12-29-15-5-3-4-13(10-15)8-9-19(27)28/h1-11H,12H2,(H,27,28)/b9-8+
InChIKeyKWTAFKIIDZSVGC-CMDGGOBGSA-N
XLogP5.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid (CID 57458219) is (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1.
What is the InChIKey of (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is KWTAFKIIDZSVGC-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3/c21-16-6-1-2-7-17(16)26-14(11-18(25-26)20(22,23)24)12-29-15-5-3-4-13(10-15)8-9-19(27)28/h1-11H,12H2,(H,27,28)/b9-8+.
What are the key properties of (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 422.79 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 57458219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).