3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine

C22H21FN4O2S — CID 11796591

IUPAC3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine
SMILESCCc1nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1CC
InChIInChI=1S/C22H21FN4O2S/c1-4-18-19(5-2)27-22(25-24-18)20(14-6-10-16(23)11-7-14)21(26-27)15-8-12-17(13-9-15)30(3,28)29/h6-13H,4-5H2,1-3H3
InChIKeyNGYGDQVQOBHSTB-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.13
Rot. Bonds5

About 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine

3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine (PubChem CID 11796591) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine
PubChem CID11796591
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine
SMILESCCc1nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1CC
InChIInChI=1S/C22H21FN4O2S/c1-4-18-19(5-2)27-22(25-24-18)20(14-6-10-16(23)11-7-14)21(26-27)15-8-12-17(13-9-15)30(3,28)29/h6-13H,4-5H2,1-3H3
InChIKeyNGYGDQVQOBHSTB-UHFFFAOYSA-N
XLogP4.13
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 10526283
2-ethyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 22911810
7-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyrazolo[5,1-b][1,3]oxazole
CID 11314277
7-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-3-phenylpyrazolo[5,1-b][1,3]oxazole
CID 11154703
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
7-ethyl-8-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
CID 17172564
2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-7H-pyrazolo[1,5-b]pyridazin-6-one
CID 22562342
1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole
CID 10049334
methyl 7-ethyl-8-(4-fluorophenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17228421
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine
CID 11430084
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10180820

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine (CID 11796591) is 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine is CCc1nnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1CC.
What is the InChIKey of 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine?
The InChIKey is NGYGDQVQOBHSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-4-18-19(5-2)27-22(25-24-18)20(14-6-10-16(23)11-7-14)21(26-27)15-8-12-17(13-9-15)30(3,28)29/h6-13H,4-5H2,1-3H3.
What are the key properties of 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine?
3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine has a molecular weight of 424.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 11796591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).