1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one

C24H18N4O3S — CID 159975986

IUPAC1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2ccc3ncccc3c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C24H18N4O3S/c29-23(18-12-19-15-27-28-24(19)26-14-18)10-5-16-3-6-20(7-4-16)32(30,31)21-8-9-22-17(13-21)2-1-11-25-22/h1-4,6-9,11-15H,5,10H2,(H,26,27,28)
InChIKeyOFDUYBRVQSPGIK-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.15
Rot. Bonds6

About 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one

1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one (PubChem CID 159975986) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one
PubChem CID159975986
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)c2ccc3ncccc3c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C24H18N4O3S/c29-23(18-12-19-15-27-28-24(19)26-14-18)10-5-16-3-6-20(7-4-16)32(30,31)21-8-9-22-17(13-21)2-1-11-25-22/h1-4,6-9,11-15H,5,10H2,(H,26,27,28)
InChIKeyOFDUYBRVQSPGIK-UHFFFAOYSA-N
XLogP4.15
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one (CID 159975986) is 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)c2ccc3ncccc3c2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one?
The InChIKey is OFDUYBRVQSPGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-23(18-12-19-15-27-28-24(19)26-14-18)10-5-16-3-6-20(7-4-16)32(30,31)21-8-9-22-17(13-21)2-1-11-25-22/h1-4,6-9,11-15H,5,10H2,(H,26,27,28).
What are the key properties of 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one?
1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one has a molecular weight of 442.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 159975986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).