methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate

C14H13F3N2O2 — CID 64565409

IUPACmethyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)C(Cn1cc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C14H13F3N2O2/c1-21-13(20)12(10-5-3-2-4-6-10)9-19-8-11(7-18-19)14(15,16)17/h2-8,12H,9H2,1H3
InChIKeyARCYFDQCHBZJHJ-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate

methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 64565409) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID64565409
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Namemethyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)C(Cn1cc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C14H13F3N2O2/c1-21-13(20)12(10-5-3-2-4-6-10)9-19-8-11(7-18-19)14(15,16)17/h2-8,12H,9H2,1H3
InChIKeyARCYFDQCHBZJHJ-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 64565409) is methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate is COC(=O)C(Cn1cc(C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is ARCYFDQCHBZJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-21-13(20)12(10-5-3-2-4-6-10)9-19-8-11(7-18-19)14(15,16)17/h2-8,12H,9H2,1H3.
What are the key properties of methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate?
methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 298.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 64565409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).