[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate

C15H15F3N2O2 — CID 42728026

IUPAC[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C15H15F3N2O2/c1-14(2,3)13(21)22-12-9-11(15(16,17)18)19-20(12)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyVSMLPMBDKNLRJG-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.84
Rot. Bonds2

About [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate

[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 42728026) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
PubChem CID42728026
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C15H15F3N2O2/c1-14(2,3)13(21)22-12-9-11(15(16,17)18)19-20(12)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyVSMLPMBDKNLRJG-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate (CID 42728026) is [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is VSMLPMBDKNLRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-14(2,3)13(21)22-12-9-11(15(16,17)18)19-20(12)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate?
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 312.29 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 42728026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).