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

C14H15F3N2O — CID 10589102

IUPAC4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2O/c1-2-3-9-4-6-10(7-5-9)8-11-12(14(15,16)17)18-19-13(11)20/h4-7H,2-3,8H2,1H3,(H2,18,19,20)
InChIKeyNCZSAULUOHTOPE-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.27
Rot. Bonds4

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

4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10589102) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10589102
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2O/c1-2-3-9-4-6-10(7-5-9)8-11-12(14(15,16)17)18-19-13(11)20/h4-7H,2-3,8H2,1H3,(H2,18,19,20)
InChIKeyNCZSAULUOHTOPE-UHFFFAOYSA-N
XLogP3.27
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10589102) is 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is NCZSAULUOHTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-2-3-9-4-6-10(7-5-9)8-11-12(14(15,16)17)18-19-13(11)20/h4-7H,2-3,8H2,1H3,(H2,18,19,20).
What are the key properties of 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 284.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10589102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).