methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate

C18H16F3N3O2 — CID 17388295

IUPACmethyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C18H16F3N3O2/c1-11-6-13(8-14(9-22)17(25)26-3)12(2)15(7-11)10-24-5-4-16(23-24)18(19,20)21/h4-8H,10H2,1-3H3/b14-8+
InChIKeyJDAOFHAYZLSMFU-RIYZIHGNSA-N
MW363.34 g/mol
LogP3.65
Rot. Bonds4

About methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 17388295) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID17388295
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Namemethyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C18H16F3N3O2/c1-11-6-13(8-14(9-22)17(25)26-3)12(2)15(7-11)10-24-5-4-16(23-24)18(19,20)21/h4-8H,10H2,1-3H3/b14-8+
InChIKeyJDAOFHAYZLSMFU-RIYZIHGNSA-N
XLogP3.65
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate (CID 17388295) is methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C.
What is the InChIKey of methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is JDAOFHAYZLSMFU-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-11-6-13(8-14(9-22)17(25)26-3)12(2)15(7-11)10-24-5-4-16(23-24)18(19,20)21/h4-8H,10H2,1-3H3/b14-8+.
What are the key properties of methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 363.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 17388295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).