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

C22H27ClFN3O3 — CID 155243516

IUPAC[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate
SMILESC/N=C/C(=C(/OCOC(=O)CF)c1c(Cl)c(C)nn1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27ClFN3O3/c1-14-19(23)20(27(6)26-14)21(30-13-29-18(28)11-24)17(12-25-5)15-7-9-16(10-8-15)22(2,3)4/h7-10,12H,11,13H2,1-6H3/b21-17-,25-12+
InChIKeyNPVDGZYCYFVGAL-VJGJPUOHSA-N
MW435.93 g/mol
LogP4.74
Rot. Bonds7

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

[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate (PubChem CID 155243516) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate
PubChem CID155243516
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate
SMILESC/N=C/C(=C(/OCOC(=O)CF)c1c(Cl)c(C)nn1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27ClFN3O3/c1-14-19(23)20(27(6)26-14)21(30-13-29-18(28)11-24)17(12-25-5)15-7-9-16(10-8-15)22(2,3)4/h7-10,12H,11,13H2,1-6H3/b21-17-,25-12+
InChIKeyNPVDGZYCYFVGAL-VJGJPUOHSA-N
XLogP4.74
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.74
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

[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate
CID 155243151
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-methoxyethyl carbonate
CID 155243498
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate
CID 155243697
1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate
CID 155243459
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)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate
CID 155243512
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
CID 155243770
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)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate
CID 155243823
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl 2-methylsulfanylacetate
CID 155243406
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate
CID 155243446
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
CID 155630895

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate (CID 155243516) is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate is C/N=C/C(=C(/OCOC(=O)CF)c1c(Cl)c(C)nn1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
The InChIKey is NPVDGZYCYFVGAL-VJGJPUOHSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-14-19(23)20(27(6)26-14)21(30-13-29-18(28)11-24)17(12-25-5)15-7-9-16(10-8-15)22(2,3)4/h7-10,12H,11,13H2,1-6H3/b21-17-,25-12+.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate?
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate has a molecular weight of 435.93 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate is sourced from PubChem (CID 155243516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).