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

C17H17F3N2O2S — CID 59862094

IUPAC5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSc1c(C(F)(F)F)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H17F3N2O2S/c1-8-10(6-7-11(15(8)25-3)17(18,19)20)14(23)12-13(9-4-5-9)21-22(2)16(12)24/h6-7,9,21H,4-5H2,1-3H3
InChIKeyRSCNKPZPMMJZQM-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.87
Rot. Bonds4

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

5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 59862094) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID59862094
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSc1c(C(F)(F)F)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H17F3N2O2S/c1-8-10(6-7-11(15(8)25-3)17(18,19)20)14(23)12-13(9-4-5-9)21-22(2)16(12)24/h6-7,9,21H,4-5H2,1-3H3
InChIKeyRSCNKPZPMMJZQM-UHFFFAOYSA-N
XLogP3.87
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.87
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-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 59862094) is 5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CSc1c(C(F)(F)F)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C.
What is the InChIKey of 5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is RSCNKPZPMMJZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-8-10(6-7-11(15(8)25-3)17(18,19)20)14(23)12-13(9-4-5-9)21-22(2)16(12)24/h6-7,9,21H,4-5H2,1-3H3.
What are the key properties of 5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 370.40 g/mol, XLogP of 3.87, 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-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 59862094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).