(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

C22H27N5O2 — CID 136507977

IUPAC(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCCCCC1CN(C(=O)c2cc(-c3ccc(O)cc3)nc3n[nH]c(C)c23)CCN1
InChIInChI=1S/C22H27N5O2/c1-3-4-5-16-13-27(11-10-23-16)22(29)18-12-19(15-6-8-17(28)9-7-15)24-21-20(18)14(2)25-26-21/h6-9,12,16,23,28H,3-5,10-11,13H2,1-2H3,(H,24,25,26)
InChIKeyIHPIXJJVLXZTOI-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.24
Rot. Bonds5

About (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (PubChem CID 136507977) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
PubChem CID136507977
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCCCCC1CN(C(=O)c2cc(-c3ccc(O)cc3)nc3n[nH]c(C)c23)CCN1
InChIInChI=1S/C22H27N5O2/c1-3-4-5-16-13-27(11-10-23-16)22(29)18-12-19(15-6-8-17(28)9-7-15)24-21-20(18)14(2)25-26-21/h6-9,12,16,23,28H,3-5,10-11,13H2,1-2H3,(H,24,25,26)
InChIKeyIHPIXJJVLXZTOI-UHFFFAOYSA-N
XLogP3.24
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 136508146
[6-(4-hydroxy-2-methylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 136508165
2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone
CID 136622575
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136507887
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(3-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136507888
(2,2-dimethylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508078
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 136508140
(3-aminoazetidin-1-yl)-[3-ethyl-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508070
(3-butylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 56993036
(2-benzylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507830
[6-(4-hydroxy-2-methylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136508124
[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 67629599

Frequently Asked Questions

What is the IUPAC name of (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The IUPAC name of (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (CID 136507977) is (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The canonical SMILES for (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is CCCCC1CN(C(=O)c2cc(-c3ccc(O)cc3)nc3n[nH]c(C)c23)CCN1.
What is the InChIKey of (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The InChIKey is IHPIXJJVLXZTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-4-5-16-13-27(11-10-23-16)22(29)18-12-19(15-6-8-17(28)9-7-15)24-21-20(18)14(2)25-26-21/h6-9,12,16,23,28H,3-5,10-11,13H2,1-2H3,(H,24,25,26).
What are the key properties of (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 136507977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).