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

C25H27N5O3S — CID 50834101

IUPAC5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCn1nc(-c2nc(-c3ccccc3)no2)c2c1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)18-10-12-19(13-11-18)34(31,32)30-15-14-21-20(16-30)22(27-29(21)4)24-26-23(28-33-24)17-8-6-5-7-9-17/h5-13H,14-16H2,1-4H3
InChIKeyRTDMASDIZKCFGH-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.18
Rot. Bonds4

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

5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 50834101) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID50834101
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCn1nc(-c2nc(-c3ccccc3)no2)c2c1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C25H27N5O3S/c1-25(2,3)18-10-12-19(13-11-18)34(31,32)30-15-14-21-20(16-30)22(27-29(21)4)24-26-23(28-33-24)17-8-6-5-7-9-17/h5-13H,14-16H2,1-4H3
InChIKeyRTDMASDIZKCFGH-UHFFFAOYSA-N
XLogP4.18
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole (CID 50834101) is 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole is Cn1nc(-c2nc(-c3ccccc3)no2)c2c1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is RTDMASDIZKCFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-25(2,3)18-10-12-19(13-11-18)34(31,32)30-15-14-21-20(16-30)22(27-29(21)4)24-26-23(28-33-24)17-8-6-5-7-9-17/h5-13H,14-16H2,1-4H3.
What are the key properties of 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole?
5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 477.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-tert-butylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 50834101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).