[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C22H25N5O3 — CID 43043093

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C22H25N5O3/c1-14-10-17(20-15(2)24-25(3)21(20)23-14)22(28)27-8-6-26(7-9-27)12-16-4-5-18-19(11-16)30-13-29-18/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyMZFXTPKTPPQCBV-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.27
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 43043093) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID43043093
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C22H25N5O3/c1-14-10-17(20-15(2)24-25(3)21(20)23-14)22(28)27-8-6-26(7-9-27)12-16-4-5-18-19(11-16)30-13-29-18/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyMZFXTPKTPPQCBV-UHFFFAOYSA-N
XLogP2.27
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 24627504
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
piperidin-1-yl-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16620882
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 47019152
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
[4-(3-methylphenyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 16609903
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 43043093) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c(C)nn(C)c2n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is MZFXTPKTPPQCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-10-17(20-15(2)24-25(3)21(20)23-14)22(28)27-8-6-26(7-9-27)12-16-4-5-18-19(11-16)30-13-29-18/h4-5,10-11H,6-9,12-13H2,1-3H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 43043093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).