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

C19H21F3N2O5 — CID 169150710

IUPAC[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate
SMILESCCO/C(=C\Oc1ccc(Cn2cc(COC(=O)COC)cn2)cc1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O5/c1-3-27-17(19(20,21)22)12-28-16-6-4-14(5-7-16)9-24-10-15(8-23-24)11-29-18(25)13-26-2/h4-8,10,12H,3,9,11,13H2,1-2H3/b17-12-
InChIKeyDCGDRSVOSHATEG-ATVHPVEESA-N
MW414.38 g/mol
LogP3.44
Rot. Bonds10

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

[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate (PubChem CID 169150710) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate.

Molecular Properties

Compound Name[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate
PubChem CID169150710
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Name[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate
SMILESCCO/C(=C\Oc1ccc(Cn2cc(COC(=O)COC)cn2)cc1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O5/c1-3-27-17(19(20,21)22)12-28-16-6-4-14(5-7-16)9-24-10-15(8-23-24)11-29-18(25)13-26-2/h4-8,10,12H,3,9,11,13H2,1-2H3/b17-12-
InChIKeyDCGDRSVOSHATEG-ATVHPVEESA-N
XLogP3.44
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 3,3,3-trifluoropropanoate
CID 169150691
3-O-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl] 1-O-ethyl propanedioate
CID 151926408
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 165134035
1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone
CID 163702414
ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate
CID 166964953
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
CID 46701134
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl 4-(1,1,1-tributoxy-2-methyl-3-oxopropan-2-yl)sulfanylbenzoate
CID 87531790

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 2-methoxyacetate?
The IUPAC name of [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate (CID 169150710) is [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate.
What is the SMILES notation for [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate?
The canonical SMILES for [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate is CCO/C(=C\Oc1ccc(Cn2cc(COC(=O)COC)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 2-methoxyacetate?
The InChIKey is DCGDRSVOSHATEG-ATVHPVEESA-N. The full InChI is InChI=1S/C19H21F3N2O5/c1-3-27-17(19(20,21)22)12-28-16-6-4-14(5-7-16)9-24-10-15(8-23-24)11-29-18(25)13-26-2/h4-8,10,12H,3,9,11,13H2,1-2H3/b17-12-.
What are the key properties of [1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate?
[1-[[4-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenyl]methyl]pyrazol-4-yl]methyl 2-methoxyacetate has a molecular weight of 414.38 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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 2-methoxyacetate is sourced from PubChem (CID 169150710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).