potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate

C14H12F3KN2O4S — CID 23664786

IUPACpotassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate
SMILESCc1nn(C)c([O-])c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[K+]
InChIInChI=1S/C14H13F3N2O4S.K/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;/h4-6,21H,1-3H3;/q;+1/p-1
InChIKeyUMGIOTNXHTXHQE-UHFFFAOYSA-M
MW400.42 g/mol
LogP-1.54
Rot. Bonds3

About potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate

potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate (PubChem CID 23664786) has the molecular formula C14H12F3KN2O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate.

Molecular Properties

Compound Namepotassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate
PubChem CID23664786
Molecular FormulaC14H12F3KN2O4S
Molecular Weight400.42 g/mol
Exact Mass400.01
IUPAC Namepotassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate
SMILESCc1nn(C)c([O-])c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[K+]
InChIInChI=1S/C14H13F3N2O4S.K/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;/h4-6,21H,1-3H3;/q;+1/p-1
InChIKeyUMGIOTNXHTXHQE-UHFFFAOYSA-M
XLogP-1.54
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate?
The IUPAC name of potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate (CID 23664786) is potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate.
What is the SMILES notation for potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate?
The canonical SMILES for potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate is Cc1nn(C)c([O-])c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[K+].
What is the InChIKey of potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate?
The InChIKey is UMGIOTNXHTXHQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13F3N2O4S.K/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;/h4-6,21H,1-3H3;/q;+1/p-1.
What are the key properties of potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate?
potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate has a molecular weight of 400.42 g/mol, XLogP of -1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,3-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-olate is sourced from PubChem (CID 23664786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).