3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

C25H21N5O3S — CID 160745513

IUPAC3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCc1cc(-n2cccn2)ccc1S(=O)(=O)c1ccc(CCC(=O)c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C25H21N5O3S/c1-17-13-21(30-12-2-11-28-30)6-10-24(17)34(32,33)22-7-3-18(4-8-22)5-9-23(31)19-14-20-16-27-29-25(20)26-15-19/h2-4,6-8,10-16H,5,9H2,1H3,(H,26,27,29)
InChIKeyRWDJHRNSPHJJSY-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.10
Rot. Bonds7

About 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (PubChem CID 160745513) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
PubChem CID160745513
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCc1cc(-n2cccn2)ccc1S(=O)(=O)c1ccc(CCC(=O)c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C25H21N5O3S/c1-17-13-21(30-12-2-11-28-30)6-10-24(17)34(32,33)22-7-3-18(4-8-22)5-9-23(31)19-14-20-16-27-29-25(20)26-15-19/h2-4,6-8,10-16H,5,9H2,1H3,(H,26,27,29)
InChIKeyRWDJHRNSPHJJSY-UHFFFAOYSA-N
XLogP4.10
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (CID 160745513) is 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is Cc1cc(-n2cccn2)ccc1S(=O)(=O)c1ccc(CCC(=O)c2cnc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The InChIKey is RWDJHRNSPHJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-17-13-21(30-12-2-11-28-30)6-10-24(17)34(32,33)22-7-3-18(4-8-22)5-9-23(31)19-14-20-16-27-29-25(20)26-15-19/h2-4,6-8,10-16H,5,9H2,1H3,(H,26,27,29).
What are the key properties of 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one has a molecular weight of 471.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 160745513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).