[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone

C22H25N5O3S — CID 17482339

IUPAC[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCC(C)n1ncc2cc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cnc21
InChIInChI=1S/C22H25N5O3S/c1-17(2)27-21-19(16-24-27)14-20(15-23-21)22(28)25-9-11-26(12-10-25)31(29,30)13-8-18-6-4-3-5-7-18/h3-8,13-17H,9-12H2,1-2H3/b13-8+
InChIKeyPTZCQMCQAXYDGG-MDWZMJQESA-N
MW439.54 g/mol
LogP2.77
Rot. Bonds5

About [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone

[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 17482339) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID17482339
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCC(C)n1ncc2cc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cnc21
InChIInChI=1S/C22H25N5O3S/c1-17(2)27-21-19(16-24-27)14-20(15-23-21)22(28)25-9-11-26(12-10-25)31(29,30)13-8-18-6-4-3-5-7-18/h3-8,13-17H,9-12H2,1-2H3/b13-8+
InChIKeyPTZCQMCQAXYDGG-MDWZMJQESA-N
XLogP2.77
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134139
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 33223757
(E)-2-phenyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)ethenesulfonamide
CID 39344411
3,4-dihydro-1H-isoquinolin-2-yl-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 17461214
(3-phenylpyrrolidin-1-yl)-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 146124235
ethyl 4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazine-1-carboxylate
CID 18132052
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120748806
(1,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 32617049
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
(2,5-dimethylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55884111
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55789521

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone (CID 17482339) is [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone is CC(C)n1ncc2cc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cnc21.
What is the InChIKey of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is PTZCQMCQAXYDGG-MDWZMJQESA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-17(2)27-21-19(16-24-27)14-20(15-23-21)22(28)25-9-11-26(12-10-25)31(29,30)13-8-18-6-4-3-5-7-18/h3-8,13-17H,9-12H2,1-2H3/b13-8+.
What are the key properties of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 439.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 17482339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).