5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

C17H18FN5O3S — CID 53018951

IUPAC5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CCc2c(c(-c3nc(-c4ccc(F)cc4)no3)nn2C)C1
InChIInChI=1S/C17H18FN5O3S/c1-3-27(24,25)23-9-8-14-13(10-23)15(20-22(14)2)17-19-16(21-26-17)11-4-6-12(18)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyMHGKTVPYLIYOJO-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.98
Rot. Bonds4

About 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 53018951) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID53018951
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CCc2c(c(-c3nc(-c4ccc(F)cc4)no3)nn2C)C1
InChIInChI=1S/C17H18FN5O3S/c1-3-27(24,25)23-9-8-14-13(10-23)15(20-22(14)2)17-19-16(21-26-17)11-4-6-12(18)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyMHGKTVPYLIYOJO-UHFFFAOYSA-N
XLogP1.98
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 53018951) is 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is CCS(=O)(=O)N1CCc2c(c(-c3nc(-c4ccc(F)cc4)no3)nn2C)C1.
What is the InChIKey of 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is MHGKTVPYLIYOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-3-27(24,25)23-9-8-14-13(10-23)15(20-22(14)2)17-19-16(21-26-17)11-4-6-12(18)7-5-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 391.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53018951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).