2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one

C15H13F5N2O4S — CID 58060988

IUPAC2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C15H13F5N2O4S/c1-7-8(11(23)9-6-21-22(2)13(9)24)4-5-10(12(7)27(3,25)26)14(16,17)15(18,19)20/h4-6,21H,1-3H3
InChIKeyYSUXEVTVBPJRIZ-UHFFFAOYSA-N
MW412.34 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 58060988) has the molecular formula C15H13F5N2O4S and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID58060988
Molecular FormulaC15H13F5N2O4S
Molecular Weight412.34 g/mol
Exact Mass412.05
IUPAC Name2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C15H13F5N2O4S/c1-7-8(11(23)9-6-21-22(2)13(9)24)4-5-10(12(7)27(3,25)26)14(16,17)15(18,19)20/h4-6,21H,1-3H3
InChIKeyYSUXEVTVBPJRIZ-UHFFFAOYSA-N
XLogP2.31
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one (CID 58060988) is 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)C(F)(F)F)c1S(C)(=O)=O.
What is the InChIKey of 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is YSUXEVTVBPJRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2O4S/c1-7-8(11(23)9-6-21-22(2)13(9)24)4-5-10(12(7)27(3,25)26)14(16,17)15(18,19)20/h4-6,21H,1-3H3.
What are the key properties of 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 412.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-3-methylsulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58060988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).