methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate

C17H17F3N2O4 — CID 162486596

IUPACmethyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
SMILESCCc1ccc(-n2ccc(C(F)(F)F)n2)cc1O/C(=C\OC)C(=O)OC
InChIInChI=1S/C17H17F3N2O4/c1-4-11-5-6-12(22-8-7-15(21-22)17(18,19)20)9-13(11)26-14(10-24-2)16(23)25-3/h5-10H,4H2,1-3H3/b14-10-
InChIKeyVKCNXVXTPRXSMD-UVTDQMKNSA-N
MW370.33 g/mol
LogP3.49
Rot. Bonds6

About methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate (PubChem CID 162486596) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
PubChem CID162486596
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Namemethyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
SMILESCCc1ccc(-n2ccc(C(F)(F)F)n2)cc1O/C(=C\OC)C(=O)OC
InChIInChI=1S/C17H17F3N2O4/c1-4-11-5-6-12(22-8-7-15(21-22)17(18,19)20)9-13(11)26-14(10-24-2)16(23)25-3/h5-10H,4H2,1-3H3/b14-10-
InChIKeyVKCNXVXTPRXSMD-UVTDQMKNSA-N
XLogP3.49
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate (CID 162486596) is methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate is CCc1ccc(-n2ccc(C(F)(F)F)n2)cc1O/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The InChIKey is VKCNXVXTPRXSMD-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-4-11-5-6-12(22-8-7-15(21-22)17(18,19)20)9-13(11)26-14(10-24-2)16(23)25-3/h5-10H,4H2,1-3H3/b14-10-.
What are the key properties of methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate has a molecular weight of 370.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-ethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 162486596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).