1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate

C23H30FN3O3 — CID 155243459

IUPAC1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate
SMILESC/N=C/C(=C(/OC(C)OC(=O)CF)c1cc(C)nn1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30FN3O3/c1-15-12-20(27(7)26-15)22(30-16(2)29-21(28)13-24)19(14-25-6)17-8-10-18(11-9-17)23(3,4)5/h8-12,14,16H,13H2,1-7H3/b22-19-,25-14+
InChIKeyWFCHLXBKXRSGGA-OBUGMBKQSA-N
MW415.51 g/mol
LogP4.47
Rot. Bonds7

About 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate

1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate (PubChem CID 155243459) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate
PubChem CID155243459
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate
SMILESC/N=C/C(=C(/OC(C)OC(=O)CF)c1cc(C)nn1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30FN3O3/c1-15-12-20(27(7)26-15)22(30-16(2)29-21(28)13-24)19(14-25-6)17-8-10-18(11-9-17)23(3,4)5/h8-12,14,16H,13H2,1-7H3/b22-19-,25-14+
InChIKeyWFCHLXBKXRSGGA-OBUGMBKQSA-N
XLogP4.47
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate
CID 155243285
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate
CID 155243516
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
CID 155630895
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate
CID 155243255
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate
CID 155243890
1-[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl 2-chloroethyl carbonate
CID 155243303
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate
CID 155243512
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243907
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate
CID 155243952
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate
CID 155243213
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclohexanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-fluoroacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-methylsulfanylacetate
CID 157057036
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate
CID 155243954

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate (CID 155243459) is 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate is C/N=C/C(=C(/OC(C)OC(=O)CF)c1cc(C)nn1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate?
The InChIKey is WFCHLXBKXRSGGA-OBUGMBKQSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-15-12-20(27(7)26-15)22(30-16(2)29-21(28)13-24)19(14-25-6)17-8-10-18(11-9-17)23(3,4)5/h8-12,14,16H,13H2,1-7H3/b22-19-,25-14+.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate?
1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate has a molecular weight of 415.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate is sourced from PubChem (CID 155243459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).