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

C14H15F3N2OS — CID 10829184

IUPAC4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Sc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2OS/c1-8(2)21-10-5-3-9(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)
InChIKeyAPSLUPMRYUVMLN-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.81
Rot. Bonds4

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

4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10829184) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10829184
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Sc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2OS/c1-8(2)21-10-5-3-9(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)
InChIKeyAPSLUPMRYUVMLN-UHFFFAOYSA-N
XLogP3.81
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(4-propan-2-ylsulfanylphenyl)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-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10829184) is 4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CC(C)Sc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is APSLUPMRYUVMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-8(2)21-10-5-3-9(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-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 316.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10829184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).