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

C14H15F3N2O — CID 10517149

IUPAC4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2O/c1-8(2)10-5-3-9(4-6-10)7-11-12(14(15,16)17)18-19-13(11)20/h3-6,8H,7H2,1-2H3,(H2,18,19,20)
InChIKeyFIVRTTMRHYMQES-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.44
Rot. Bonds3

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

4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10517149) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10517149
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2O/c1-8(2)10-5-3-9(4-6-10)7-11-12(14(15,16)17)18-19-13(11)20/h3-6,8H,7H2,1-2H3,(H2,18,19,20)
InChIKeyFIVRTTMRHYMQES-UHFFFAOYSA-N
XLogP3.44
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10517149) is 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CC(C)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is FIVRTTMRHYMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-8(2)10-5-3-9(4-6-10)7-11-12(14(15,16)17)18-19-13(11)20/h3-6,8H,7H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 284.28 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10517149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).