4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C6H7F3N2O — CID 23211917

IUPAC4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C6H7F3N2O/c1-2-3-4(6(7,8)9)10-11-5(3)12/h2H2,1H3,(H2,10,11,12)
InChIKeyZGJWKTWACUFVRT-UHFFFAOYSA-N
MW180.13 g/mol
LogP1.28
Rot. Bonds1

About 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 23211917) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID23211917
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C6H7F3N2O/c1-2-3-4(6(7,8)9)10-11-5(3)12/h2H2,1H3,(H2,10,11,12)
InChIKeyZGJWKTWACUFVRT-UHFFFAOYSA-N
XLogP1.28
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 23211917) is 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CCc1c(C(F)(F)F)[nH][nH]c1=O.
What is the InChIKey of 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is ZGJWKTWACUFVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-2-3-4(6(7,8)9)10-11-5(3)12/h2H2,1H3,(H2,10,11,12).
What are the key properties of 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 180.13 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 23211917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).