potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride

C14H14F3KN2O4S — CID 173156948

IUPACpotassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[H-].[K+]
InChIInChI=1S/C14H13F3N2O4S.K.H/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;;/h4-6,18H,1-3H3;;/q;+1;-1
InChIKeyUCDHZMNASLQRQQ-UHFFFAOYSA-N
MW402.44 g/mol
LogP-1.21
Rot. Bonds3

About potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride

potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride (PubChem CID 173156948) has the molecular formula C14H14F3KN2O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride.

Molecular Properties

Compound Namepotassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
PubChem CID173156948
Molecular FormulaC14H14F3KN2O4S
Molecular Weight402.44 g/mol
Exact Mass402.03
IUPAC Namepotassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[H-].[K+]
InChIInChI=1S/C14H13F3N2O4S.K.H/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;;/h4-6,18H,1-3H3;;/q;+1;-1
InChIKeyUCDHZMNASLQRQQ-UHFFFAOYSA-N
XLogP-1.21
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 69303460
CID 69303460
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 121485207
2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67237279
(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
CID 174793712
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134431671
[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57238070
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 54365557
[5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142693091
4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492952
2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one
CID 13019208
4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane
CID 159076123
(5-cyclopropyl-2,3-dihydro-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142685131

Frequently Asked Questions

What is the IUPAC name of potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride?
The IUPAC name of potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride (CID 173156948) is potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride.
What is the SMILES notation for potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride?
The canonical SMILES for potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.[H-].[K+].
What is the InChIKey of potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride?
The InChIKey is UCDHZMNASLQRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S.K.H/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;;/h4-6,18H,1-3H3;;/q;+1;-1.
What are the key properties of potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride?
potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride has a molecular weight of 402.44 g/mol, XLogP of -1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride is sourced from PubChem (CID 173156948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).