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

C23H21N5O5S — CID 46390885

IUPACmethyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCc2c(c(-c3nc(-c4ccccc4)no3)nn2C)C1
InChIInChI=1S/C23H21N5O5S/c1-27-18-12-13-28(34(30,31)19-11-7-6-10-16(19)23(29)32-2)14-17(18)20(25-27)22-24-21(26-33-22)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyIVWQYIUNBHGELV-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.67
Rot. Bonds5

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

methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate (PubChem CID 46390885) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate
PubChem CID46390885
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Namemethyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCc2c(c(-c3nc(-c4ccccc4)no3)nn2C)C1
InChIInChI=1S/C23H21N5O5S/c1-27-18-12-13-28(34(30,31)19-11-7-6-10-16(19)23(29)32-2)14-17(18)20(25-27)22-24-21(26-33-22)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKeyIVWQYIUNBHGELV-UHFFFAOYSA-N
XLogP2.67
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate (CID 46390885) is methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCc2c(c(-c3nc(-c4ccccc4)no3)nn2C)C1.
What is the InChIKey of methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate?
The InChIKey is IVWQYIUNBHGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-27-18-12-13-28(34(30,31)19-11-7-6-10-16(19)23(29)32-2)14-17(18)20(25-27)22-24-21(26-33-22)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3.
What are the key properties of methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate?
methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate has a molecular weight of 479.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl]benzoate is sourced from PubChem (CID 46390885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).