(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate

C19H19F3N6O2S — CID 59931643

IUPAC(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
SMILESCc1ccc(C)c(OS(=O)CCCc2nc3c(-n4cccn4)c(C(F)(F)F)[nH]n3n2)c1
InChIInChI=1S/C19H19F3N6O2S/c1-12-6-7-13(2)14(11-12)30-31(29)10-3-5-15-24-18-16(27-9-4-8-23-27)17(19(20,21)22)26-28(18)25-15/h4,6-9,11,26H,3,5,10H2,1-2H3
InChIKeyLWCZRLHFZGIGFV-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.55
Rot. Bonds7

About (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate

(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate (PubChem CID 59931643) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
PubChem CID59931643
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC Name(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
SMILESCc1ccc(C)c(OS(=O)CCCc2nc3c(-n4cccn4)c(C(F)(F)F)[nH]n3n2)c1
InChIInChI=1S/C19H19F3N6O2S/c1-12-6-7-13(2)14(11-12)30-31(29)10-3-5-15-24-18-16(27-9-4-8-23-27)17(19(20,21)22)26-28(18)25-15/h4,6-9,11,26H,3,5,10H2,1-2H3
InChIKeyLWCZRLHFZGIGFV-UHFFFAOYSA-N
XLogP3.55
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
The IUPAC name of (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate (CID 59931643) is (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
The canonical SMILES for (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate is Cc1ccc(C)c(OS(=O)CCCc2nc3c(-n4cccn4)c(C(F)(F)F)[nH]n3n2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
The InChIKey is LWCZRLHFZGIGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-12-6-7-13(2)14(11-12)30-31(29)10-3-5-15-24-18-16(27-9-4-8-23-27)17(19(20,21)22)26-28(18)25-15/h4,6-9,11,26H,3,5,10H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate has a molecular weight of 452.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate is sourced from PubChem (CID 59931643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).