[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate

C19H18F6N2O4 — CID 169150691

IUPAC[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate
SMILESCCO/C(=C\Oc1ccc(Cn2cc(COC(=O)CC(F)(F)F)cn2)cc1)C(F)(F)F
InChIInChI=1S/C19H18F6N2O4/c1-2-29-16(19(23,24)25)12-30-15-5-3-13(4-6-15)9-27-10-14(8-26-27)11-31-17(28)7-18(20,21)22/h3-6,8,10,12H,2,7,9,11H2,1H3/b16-12-
InChIKeyFDBOYRPYCGFEKY-VBKFSLOCSA-N
MW452.35 g/mol
LogP4.75
Rot. Bonds9

About [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate

[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate (PubChem CID 169150691) has the molecular formula C19H18F6N2O4 and a molecular weight of 452.35 g/mol. Its IUPAC name is [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate
PubChem CID169150691
Molecular FormulaC19H18F6N2O4
Molecular Weight452.35 g/mol
Exact Mass452.12
IUPAC Name[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate
SMILESCCO/C(=C\Oc1ccc(Cn2cc(COC(=O)CC(F)(F)F)cn2)cc1)C(F)(F)F
InChIInChI=1S/C19H18F6N2O4/c1-2-29-16(19(23,24)25)12-30-15-5-3-13(4-6-15)9-27-10-14(8-26-27)11-31-17(28)7-18(20,21)22/h3-6,8,10,12H,2,7,9,11H2,1H3/b16-12-
InChIKeyFDBOYRPYCGFEKY-VBKFSLOCSA-N
XLogP4.75
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate?
The IUPAC name of [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate (CID 169150691) is [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate?
The canonical SMILES for [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate is CCO/C(=C\Oc1ccc(Cn2cc(COC(=O)CC(F)(F)F)cn2)cc1)C(F)(F)F.
What is the InChIKey of [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate?
The InChIKey is FDBOYRPYCGFEKY-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H18F6N2O4/c1-2-29-16(19(23,24)25)12-30-15-5-3-13(4-6-15)9-27-10-14(8-26-27)11-31-17(28)7-18(20,21)22/h3-6,8,10,12H,2,7,9,11H2,1H3/b16-12-.
What are the key properties of [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate?
[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate has a molecular weight of 452.35 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 169150691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).