5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

C16H15F3N2O2S — CID 19599105

IUPAC5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)c1c(C2CC2)[nH]n(C)c1=O
InChIInChI=1S/C16H15F3N2O2S/c1-21-15(23)12(13(20-21)8-3-4-8)14(22)10-6-5-9(16(17,18)19)7-11(10)24-2/h5-8,20H,3-4H2,1-2H3
InChIKeyLLEQZZMMEBTPCU-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.56
Rot. Bonds4

About 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 19599105) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID19599105
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Name5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)c1c(C2CC2)[nH]n(C)c1=O
InChIInChI=1S/C16H15F3N2O2S/c1-21-15(23)12(13(20-21)8-3-4-8)14(22)10-6-5-9(16(17,18)19)7-11(10)24-2/h5-8,20H,3-4H2,1-2H3
InChIKeyLLEQZZMMEBTPCU-UHFFFAOYSA-N
XLogP3.56
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 19599105) is 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CSc1cc(C(F)(F)F)ccc1C(=O)c1c(C2CC2)[nH]n(C)c1=O.
What is the InChIKey of 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is LLEQZZMMEBTPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c1-21-15(23)12(13(20-21)8-3-4-8)14(22)10-6-5-9(16(17,18)19)7-11(10)24-2/h5-8,20H,3-4H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 356.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 19599105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).