2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one

C13H10F4N2O2 — CID 118080421

IUPAC2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(OC(F)(F)F)cc1)n1cc(F)cn1
InChIInChI=1S/C13H10F4N2O2/c1-8(19-7-10(14)6-18-19)12(20)9-2-4-11(5-3-9)21-13(15,16)17/h2-8H,1H3
InChIKeyOXUVTDIFSSLWLK-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.36
Rot. Bonds4

About 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one

2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 118080421) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID118080421
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(OC(F)(F)F)cc1)n1cc(F)cn1
InChIInChI=1S/C13H10F4N2O2/c1-8(19-7-10(14)6-18-19)12(20)9-2-4-11(5-3-9)21-13(15,16)17/h2-8H,1H3
InChIKeyOXUVTDIFSSLWLK-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 118080421) is 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one is CC(C(=O)c1ccc(OC(F)(F)F)cc1)n1cc(F)cn1.
What is the InChIKey of 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is OXUVTDIFSSLWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c1-8(19-7-10(14)6-18-19)12(20)9-2-4-11(5-3-9)21-13(15,16)17/h2-8H,1H3.
What are the key properties of 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one?
2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 302.23 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 118080421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).