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

C23H21N3O4S — CID 157348689

IUPAC3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCOCc1cccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c1
InChIInChI=1S/C23H21N3O4S/c1-30-15-17-3-2-4-21(11-17)31(28,29)20-8-5-16(6-9-20)7-10-22(27)18-12-19-14-25-26-23(19)24-13-18/h2-6,8-9,11-14H,7,10,15H2,1H3,(H,24,25,26)
InChIKeyBHGWCFDPFVBVIO-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.75
Rot. Bonds8

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

3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (PubChem CID 157348689) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
PubChem CID157348689
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCOCc1cccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c1
InChIInChI=1S/C23H21N3O4S/c1-30-15-17-3-2-4-21(11-17)31(28,29)20-8-5-16(6-9-20)7-10-22(27)18-12-19-14-25-26-23(19)24-13-18/h2-6,8-9,11-14H,7,10,15H2,1H3,(H,24,25,26)
InChIKeyBHGWCFDPFVBVIO-UHFFFAOYSA-N
XLogP3.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one
CID 159975986
3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 159840003
3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 147762216
3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 159116568
3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 162001333
3-[4-[1-(3-chlorophenyl)pyrazol-4-yl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 159540448
3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 160745513
3-[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 148584063
N-[[4-(4-butylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613556
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613856
5-(methoxymethyl)-1H-pyrazolo[5,4-b]pyridine
CID 67031148
N-[[4-(3-chloro-2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613511

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (CID 157348689) is 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is COCc1cccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c1.
What is the InChIKey of 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The InChIKey is BHGWCFDPFVBVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-30-15-17-3-2-4-21(11-17)31(28,29)20-8-5-16(6-9-20)7-10-22(27)18-12-19-14-25-26-23(19)24-13-18/h2-6,8-9,11-14H,7,10,15H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one has a molecular weight of 435.51 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 157348689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).