2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C11H6F6N2O2 — CID 155559457

IUPAC2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6F6N2O2/c12-10(13,14)8-5-9(20)19(18-8)6-1-3-7(4-2-6)21-11(15,16)17/h1-5,18H
InChIKeyOELGTHUOMAGPON-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.08
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 155559457) has the molecular formula C11H6F6N2O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID155559457
Molecular FormulaC11H6F6N2O2
Molecular Weight312.17 g/mol
Exact Mass312.03
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6F6N2O2/c12-10(13,14)8-5-9(20)19(18-8)6-1-3-7(4-2-6)21-11(15,16)17/h1-5,18H
InChIKeyOELGTHUOMAGPON-UHFFFAOYSA-N
XLogP3.08
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 155559457) is 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is OELGTHUOMAGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N2O2/c12-10(13,14)8-5-9(20)19(18-8)6-1-3-7(4-2-6)21-11(15,16)17/h1-5,18H.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 312.17 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 155559457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).