3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

C22H17N3O5S — CID 162001333

IUPAC3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2cccc3c2OCO3)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C22H17N3O5S/c26-18(15-10-16-12-24-25-22(16)23-11-15)9-6-14-4-7-17(8-5-14)31(27,28)20-3-1-2-19-21(20)30-13-29-19/h1-5,7-8,10-12H,6,9,13H2,(H,23,24,25)
InChIKeyYSGGKFMAGQEQPO-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.33
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (PubChem CID 162001333) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
PubChem CID162001333
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2cccc3c2OCO3)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C22H17N3O5S/c26-18(15-10-16-12-24-25-22(16)23-11-15)9-6-14-4-7-17(8-5-14)31(27,28)20-3-1-2-19-21(20)30-13-29-19/h1-5,7-8,10-12H,6,9,13H2,(H,23,24,25)
InChIKeyYSGGKFMAGQEQPO-UHFFFAOYSA-N
XLogP3.33
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (CID 162001333) is 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)c2cccc3c2OCO3)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The InChIKey is YSGGKFMAGQEQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c26-18(15-10-16-12-24-25-22(16)23-11-15)9-6-14-4-7-17(8-5-14)31(27,28)20-3-1-2-19-21(20)30-13-29-19/h1-5,7-8,10-12H,6,9,13H2,(H,23,24,25).
What are the key properties of 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one has a molecular weight of 435.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 162001333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).