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

C19H23N5O3S — CID 53018909

IUPAC3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole
SMILESCc1noc(-c2nn(C)c3c2CN(S(=O)(=O)c2ccc(C(C)C)cc2)CC3)n1
InChIInChI=1S/C19H23N5O3S/c1-12(2)14-5-7-15(8-6-14)28(25,26)24-10-9-17-16(11-24)18(21-23(17)4)19-20-13(3)22-27-19/h5-8,12H,9-11H2,1-4H3
InChIKeyYCWGWZIUBQROPZ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.65
Rot. Bonds4

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

3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole (PubChem CID 53018909) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole
PubChem CID53018909
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole
SMILESCc1noc(-c2nn(C)c3c2CN(S(=O)(=O)c2ccc(C(C)C)cc2)CC3)n1
InChIInChI=1S/C19H23N5O3S/c1-12(2)14-5-7-15(8-6-14)28(25,26)24-10-9-17-16(11-24)18(21-23(17)4)19-20-13(3)22-27-19/h5-8,12H,9-11H2,1-4H3
InChIKeyYCWGWZIUBQROPZ-UHFFFAOYSA-N
XLogP2.65
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole (CID 53018909) is 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole is Cc1noc(-c2nn(C)c3c2CN(S(=O)(=O)c2ccc(C(C)C)cc2)CC3)n1.
What is the InChIKey of 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole?
The InChIKey is YCWGWZIUBQROPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12(2)14-5-7-15(8-6-14)28(25,26)24-10-9-17-16(11-24)18(21-23(17)4)19-20-13(3)22-27-19/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole?
3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole has a molecular weight of 401.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-methyl-5-(4-propan-2-ylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53018909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).