methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate

C15H15F3N2O2 — CID 68659408

IUPACmethyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCCc1cc(-n2ccc(C(F)(F)F)n2)ccc1C(=O)OC
InChIInChI=1S/C15H15F3N2O2/c1-3-4-10-9-11(5-6-12(10)14(21)22-2)20-8-7-13(19-20)15(16,17)18/h5-9H,3-4H2,1-2H3
InChIKeyLUTZZCJBIWFXCX-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.63
Rot. Bonds4

About methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 68659408) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID68659408
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCCc1cc(-n2ccc(C(F)(F)F)n2)ccc1C(=O)OC
InChIInChI=1S/C15H15F3N2O2/c1-3-4-10-9-11(5-6-12(10)14(21)22-2)20-8-7-13(19-20)15(16,17)18/h5-9H,3-4H2,1-2H3
InChIKeyLUTZZCJBIWFXCX-UHFFFAOYSA-N
XLogP3.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 68659408) is methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCCc1cc(-n2ccc(C(F)(F)F)n2)ccc1C(=O)OC.
What is the InChIKey of methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is LUTZZCJBIWFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-3-4-10-9-11(5-6-12(10)14(21)22-2)20-8-7-13(19-20)15(16,17)18/h5-9H,3-4H2,1-2H3.
What are the key properties of methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 312.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 68659408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).