3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one

C10H8F2N2O2 — CID 114763691

IUPAC3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cccc(OC(F)F)c2)=NN1
InChIInChI=1S/C10H8F2N2O2/c11-10(12)16-7-3-1-2-6(4-7)8-5-9(15)14-13-8/h1-4,10H,5H2,(H,14,15)
InChIKeyBRSPWRRHOLEMLJ-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.51
Rot. Bonds3

About 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one

3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one (PubChem CID 114763691) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one
PubChem CID114763691
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cccc(OC(F)F)c2)=NN1
InChIInChI=1S/C10H8F2N2O2/c11-10(12)16-7-3-1-2-6(4-7)8-5-9(15)14-13-8/h1-4,10H,5H2,(H,14,15)
InChIKeyBRSPWRRHOLEMLJ-UHFFFAOYSA-N
XLogP1.51
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one (CID 114763691) is 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one is O=C1CC(c2cccc(OC(F)F)c2)=NN1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one?
The InChIKey is BRSPWRRHOLEMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c11-10(12)16-7-3-1-2-6(4-7)8-5-9(15)14-13-8/h1-4,10H,5H2,(H,14,15).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one?
3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one has a molecular weight of 226.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 114763691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).