[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C21H25N5O — CID 16609903

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC2)c1
InChIInChI=1S/C21H25N5O/c1-14-6-5-7-17(12-14)25-8-10-26(11-9-25)21(27)18-13-15(2)22-20-19(18)16(3)23-24(20)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyIVAWYBRJKUGXCS-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.86
Rot. Bonds2

About [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 16609903) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID16609903
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC2)c1
InChIInChI=1S/C21H25N5O/c1-14-6-5-7-17(12-14)25-8-10-26(11-9-25)21(27)18-13-15(2)22-20-19(18)16(3)23-24(20)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyIVAWYBRJKUGXCS-UHFFFAOYSA-N
XLogP2.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 24627504
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 24615818
(4-cyclopentylpiperazin-1-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 56811591
(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112809499
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20863968
[(3R)-3-hydroxypyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 111561787
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
azepan-1-yl-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 20927958
(3R,4R)-4-hydroxy-1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 165423721
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 16609903) is [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cccc(N2CCN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is IVAWYBRJKUGXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-6-5-7-17(12-14)25-8-10-26(11-9-25)21(27)18-13-15(2)22-20-19(18)16(3)23-24(20)4/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 363.47 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 16609903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).