1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C16H21BrN6O — CID 68763053

IUPAC1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(C[C@@H]1CCCN1)N1CCN(c2c(Br)cnc3[nH]ncc23)CC1
InChIInChI=1S/C16H21BrN6O/c17-13-10-19-16-12(9-20-21-16)15(13)23-6-4-22(5-7-23)14(24)8-11-2-1-3-18-11/h9-11,18H,1-8H2,(H,19,20,21)/t11-/m0/s1
InChIKeyZUOQSCZUGPNJJV-NSHDSACASA-N
MW393.29 g/mol
LogP1.51
Rot. Bonds3

About 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 68763053) has the molecular formula C16H21BrN6O and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID68763053
Molecular FormulaC16H21BrN6O
Molecular Weight393.29 g/mol
Exact Mass392.10
IUPAC Name1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(C[C@@H]1CCCN1)N1CCN(c2c(Br)cnc3[nH]ncc23)CC1
InChIInChI=1S/C16H21BrN6O/c17-13-10-19-16-12(9-20-21-16)15(13)23-6-4-22(5-7-23)14(24)8-11-2-1-3-18-11/h9-11,18H,1-8H2,(H,19,20,21)/t11-/m0/s1
InChIKeyZUOQSCZUGPNJJV-NSHDSACASA-N
XLogP1.51
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-bromo-4-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrazole-4-carboxamide
CID 59627012
1-[4-(5-cyclopropyl-3-iodo-2H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 68766476
3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile
CID 58365153
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;trihydrochloride
CID 119903057
1-(4-pyridazin-3-ylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119873688
1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 68759479
N-cyclohexyl-4-(2-pyrrolidin-2-ylacetyl)piperazine-1-carboxamide
CID 119727444
1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119851715
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119834001
1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 68762114
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 68763053) is 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is O=C(C[C@@H]1CCCN1)N1CCN(c2c(Br)cnc3[nH]ncc23)CC1.
What is the InChIKey of 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is ZUOQSCZUGPNJJV-NSHDSACASA-N. The full InChI is InChI=1S/C16H21BrN6O/c17-13-10-19-16-12(9-20-21-16)15(13)23-6-4-22(5-7-23)14(24)8-11-2-1-3-18-11/h9-11,18H,1-8H2,(H,19,20,21)/t11-/m0/s1.
What are the key properties of 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 393.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 68763053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).