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

C17H17F3N2O4 — CID 163702414

IUPAC1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone
SMILESCCO/C(=C\Oc1cccc(OCn2cc(C(C)=O)cn2)c1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c1-3-24-16(17(18,19)20)10-25-14-5-4-6-15(7-14)26-11-22-9-13(8-21-22)12(2)23/h4-10H,3,11H2,1-2H3/b16-10-
InChIKeyKCEDJAHAKCYVKC-YBEGLDIGSA-N
MW370.33 g/mol
LogP3.94
Rot. Bonds8

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

1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone (PubChem CID 163702414) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone
PubChem CID163702414
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Name1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone
SMILESCCO/C(=C\Oc1cccc(OCn2cc(C(C)=O)cn2)c1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c1-3-24-16(17(18,19)20)10-25-14-5-4-6-15(7-14)26-11-22-9-13(8-21-22)12(2)23/h4-10H,3,11H2,1-2H3/b16-10-
InChIKeyKCEDJAHAKCYVKC-YBEGLDIGSA-N
XLogP3.94
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.94
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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Related Compounds

ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate
CID 166964953
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate
CID 169150691
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethanone
CID 62728179
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175
1-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]ethanone
CID 84659607
(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid
CID 59498199
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
1-[(3-chlorophenoxy)methyl]pyrazol-4-amine
CID 7017255
3-(pyrazol-1-ylmethoxy)benzoic acid
CID 19618612

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone (CID 163702414) is 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone is CCO/C(=C\Oc1cccc(OCn2cc(C(C)=O)cn2)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone?
The InChIKey is KCEDJAHAKCYVKC-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-3-24-16(17(18,19)20)10-25-14-5-4-6-15(7-14)26-11-22-9-13(8-21-22)12(2)23/h4-10H,3,11H2,1-2H3/b16-10-.
What are the key properties of 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone?
1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone has a molecular weight of 370.33 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 163702414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).