3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

C21H17ClN4O3S — CID 159116568

IUPAC3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCc1cc(Cl)cnc1S(=O)(=O)c1ccc(CCC(=O)c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C21H17ClN4O3S/c1-13-8-17(22)12-24-21(13)30(28,29)18-5-2-14(3-6-18)4-7-19(27)15-9-16-11-25-26-20(16)23-10-15/h2-3,5-6,8-12H,4,7H2,1H3,(H,23,25,26)
InChIKeyKFDZTPUQGHFRQG-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.96
Rot. Bonds6

About 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (PubChem CID 159116568) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
PubChem CID159116568
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCc1cc(Cl)cnc1S(=O)(=O)c1ccc(CCC(=O)c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C21H17ClN4O3S/c1-13-8-17(22)12-24-21(13)30(28,29)18-5-2-14(3-6-18)4-7-19(27)15-9-16-11-25-26-20(16)23-10-15/h2-3,5-6,8-12H,4,7H2,1H3,(H,23,25,26)
InChIKeyKFDZTPUQGHFRQG-UHFFFAOYSA-N
XLogP3.96
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(Phenylsulfonyl)benzyl]-2h-Pyrazolo[3,4-B]pyridine-5-Carboxamide
CID 66610004
5-benzoyl-4-(butylsulfanyl)-1H-pyrazolo[3,4-b]pyridine
CID 5329796
N-[[4-(1-propylpyrazol-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66609607
N-[[4-[[6-(dimethylamino)-3-pyridinyl]sulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 68277440
N-[[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 71727680
N-[[4-[5-(trifluoromethyl)pyridin-3-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90655899
N-[[4-[(5-chloro-3-pyridinyl)sulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90655900
N-[[5-[(5-chloro-3-pyridinyl)sulfonyl]-2-pyridinyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 71726748
(2-chloro-4-methylsulfonylphenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183123
US10696692, Example 228
CID 89795559
US10696692, Example 203
CID 89795574
US10696692, Example 181
CID 89795576

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (CID 159116568) is 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is Cc1cc(Cl)cnc1S(=O)(=O)c1ccc(CCC(=O)c2cnc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The InChIKey is KFDZTPUQGHFRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-13-8-17(22)12-24-21(13)30(28,29)18-5-2-14(3-6-18)4-7-19(27)15-9-16-11-25-26-20(16)23-10-15/h2-3,5-6,8-12H,4,7H2,1H3,(H,23,25,26).
What are the key properties of 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one has a molecular weight of 440.91 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 159116568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).