methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate

C17H17F3N2O4 — CID 162486625

IUPACmethyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)c(C)cc1C)C(=O)OC
InChIInChI=1S/C17H17F3N2O4/c1-10-7-11(2)13(26-14(9-24-3)16(23)25-4)8-12(10)22-6-5-15(21-22)17(18,19)20/h5-9H,1-4H3/b14-9-
InChIKeyAVEMLMUNLKTXBU-ZROIWOOFSA-N
MW370.33 g/mol
LogP3.55
Rot. Bonds5

About methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate

methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate (PubChem CID 162486625) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
PubChem CID162486625
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Namemethyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)c(C)cc1C)C(=O)OC
InChIInChI=1S/C17H17F3N2O4/c1-10-7-11(2)13(26-14(9-24-3)16(23)25-4)8-12(10)22-6-5-15(21-22)17(18,19)20/h5-9H,1-4H3/b14-9-
InChIKeyAVEMLMUNLKTXBU-ZROIWOOFSA-N
XLogP3.55
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.55
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-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate (CID 162486625) is methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate is CO/C=C(\Oc1cc(-n2ccc(C(F)(F)F)n2)c(C)cc1C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The InChIKey is AVEMLMUNLKTXBU-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-10-7-11(2)13(26-14(9-24-3)16(23)25-4)8-12(10)22-6-5-15(21-22)17(18,19)20/h5-9H,1-4H3/b14-9-.
What are the key properties of methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate has a molecular weight of 370.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2,4-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 162486625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).