(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate

C14H13F3N2O4S — CID 174793712

IUPAC(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCc1cnn(OC(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1C
InChIInChI=1S/C14H13F3N2O4S/c1-8-7-18-19(9(8)2)23-13(20)11-5-4-10(14(15,16)17)6-12(11)24(3,21)22/h4-7H,1-3H3
InChIKeyHOPMUOMKXMBXTG-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.19
Rot. Bonds3

About (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate

(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate (PubChem CID 174793712) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
PubChem CID174793712
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCc1cnn(OC(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1C
InChIInChI=1S/C14H13F3N2O4S/c1-8-7-18-19(9(8)2)23-13(20)11-5-4-10(14(15,16)17)6-12(11)24(3,21)22/h4-7H,1-3H3
InChIKeyHOPMUOMKXMBXTG-UHFFFAOYSA-N
XLogP2.19
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The IUPAC name of (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate (CID 174793712) is (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate is Cc1cnn(OC(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1C.
What is the InChIKey of (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The InChIKey is HOPMUOMKXMBXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-8-7-18-19(9(8)2)23-13(20)11-5-4-10(14(15,16)17)6-12(11)24(3,21)22/h4-7H,1-3H3.
What are the key properties of (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate has a molecular weight of 362.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 174793712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).