4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C13H13F3N2O — CID 10635723

IUPAC4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H13F3N2O/c1-2-8-3-5-9(6-4-8)7-10-11(13(14,15)16)17-18-12(10)19/h3-6H,2,7H2,1H3,(H2,17,18,19)
InChIKeyYHSHHEBBJFZVDP-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.88
Rot. Bonds3

About 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10635723) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10635723
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H13F3N2O/c1-2-8-3-5-9(6-4-8)7-10-11(13(14,15)16)17-18-12(10)19/h3-6H,2,7H2,1H3,(H2,17,18,19)
InChIKeyYHSHHEBBJFZVDP-UHFFFAOYSA-N
XLogP2.88
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10635723) is 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is YHSHHEBBJFZVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-2-8-3-5-9(6-4-8)7-10-11(13(14,15)16)17-18-12(10)19/h3-6H,2,7H2,1H3,(H2,17,18,19).
What are the key properties of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 270.25 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10635723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).