1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

C25H34Cl2N6O4 — CID 68759479

IUPAC1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OCC(O)CO)c23)CC1
InChIInChI=1S/C25H32N6O4.2ClH/c32-15-19(33)16-35-25-22-23(20(14-27-24(22)28-29-25)17-5-2-1-3-6-17)31-11-9-30(10-12-31)21(34)13-18-7-4-8-26-18;;/h1-3,5-6,14,18-19,26,32-33H,4,7-13,15-16H2,(H,27,28,29);2*1H
InChIKeyIPZLFIAZXKNXLP-UHFFFAOYSA-N
MW553.49 g/mol
LogP1.99
Rot. Bonds8

About 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (PubChem CID 68759479) has the molecular formula C25H34Cl2N6O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
PubChem CID68759479
Molecular FormulaC25H34Cl2N6O4
Molecular Weight553.49 g/mol
Exact Mass552.20
IUPAC Name1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OCC(O)CO)c23)CC1
InChIInChI=1S/C25H32N6O4.2ClH/c32-15-19(33)16-35-25-22-23(20(14-27-24(22)28-29-25)17-5-2-1-3-6-17)31-11-9-30(10-12-31)21(34)13-18-7-4-8-26-18;;/h1-3,5-6,14,18-19,26,32-33H,4,7-13,15-16H2,(H,27,28,29);2*1H
InChIKeyIPZLFIAZXKNXLP-UHFFFAOYSA-N
XLogP1.99
TPSA126.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride with MolForge

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Related Compounds

(3S,4S,8S,9S)-4,8-bis(4-chlorophenyl)-5,7-bis[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3,9-dimethanimidoylundecan-6-one
CID 174613226
1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 68763053
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119833010
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
1-[4-(2-phenylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119838033
1-(4-pyridazin-3-ylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119873688
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
3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile
CID 58365153
N-(4-fluorophenyl)-2-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119833345
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-benzylsulfonylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119687257
2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 68760832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The IUPAC name of 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) is 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OCC(O)CO)c23)CC1.
What is the InChIKey of 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The InChIKey is IPZLFIAZXKNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4.2ClH/c32-15-19(33)16-35-25-22-23(20(14-27-24(22)28-29-25)17-5-2-1-3-6-17)31-11-9-30(10-12-31)21(34)13-18-7-4-8-26-18;;/h1-3,5-6,14,18-19,26,32-33H,4,7-13,15-16H2,(H,27,28,29);2*1H.
What are the key properties of 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride has a molecular weight of 553.49 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2,3-dihydroxypropoxy)-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is sourced from PubChem (CID 68759479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).