methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate

C18H11F9N2O2 — CID 10253614

IUPACmethyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1c(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1C
InChIInChI=1S/C18H11F9N2O2/c1-29-13(8-14(30)31-2)12(15(28-29)18(25,26)27)4-3-9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h5-7H,8H2,1-2H3
InChIKeyGRCSBDSGXVMWFV-UHFFFAOYSA-N
MW458.28 g/mol
LogP4.59
Rot. Bonds2

About methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate

methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate (PubChem CID 10253614) has the molecular formula C18H11F9N2O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
PubChem CID10253614
Molecular FormulaC18H11F9N2O2
Molecular Weight458.28 g/mol
Exact Mass458.07
IUPAC Namemethyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1c(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1C
InChIInChI=1S/C18H11F9N2O2/c1-29-13(8-14(30)31-2)12(15(28-29)18(25,26)27)4-3-9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h5-7H,8H2,1-2H3
InChIKeyGRCSBDSGXVMWFV-UHFFFAOYSA-N
XLogP4.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate (CID 10253614) is methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate is COC(=O)Cc1c(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
The InChIKey is GRCSBDSGXVMWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F9N2O2/c1-29-13(8-14(30)31-2)12(15(28-29)18(25,26)27)4-3-9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h5-7H,8H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate?
methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate has a molecular weight of 458.28 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate is sourced from PubChem (CID 10253614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).