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

C19H22FN5O3S — CID 53011816

IUPAC2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCCCCS(=O)(=O)N1CCc2c(c(-c3nnc(-c4ccc(F)cc4)o3)nn2C)C1
InChIInChI=1S/C19H22FN5O3S/c1-3-4-11-29(26,27)25-10-9-16-15(12-25)17(23-24(16)2)19-22-21-18(28-19)13-5-7-14(20)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyLVIRUEPPVSUSJS-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.76
Rot. Bonds6

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

2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 53011816) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID53011816
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCCCCS(=O)(=O)N1CCc2c(c(-c3nnc(-c4ccc(F)cc4)o3)nn2C)C1
InChIInChI=1S/C19H22FN5O3S/c1-3-4-11-29(26,27)25-10-9-16-15(12-25)17(23-24(16)2)19-22-21-18(28-19)13-5-7-14(20)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyLVIRUEPPVSUSJS-UHFFFAOYSA-N
XLogP2.76
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 53011816) is 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole is CCCCS(=O)(=O)N1CCc2c(c(-c3nnc(-c4ccc(F)cc4)o3)nn2C)C1.
What is the InChIKey of 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is LVIRUEPPVSUSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-3-4-11-29(26,27)25-10-9-16-15(12-25)17(23-24(16)2)19-22-21-18(28-19)13-5-7-14(20)8-6-13/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 419.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53011816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).