ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C21H25ClN6O2 — CID 133458231

IUPACethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C21H25ClN6O2/c1-4-30-21(29)16-12-24-20-18(14(2)25-26(20)3)19(16)28-9-7-27(8-10-28)13-15-5-6-17(22)23-11-15/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyAKZQINVAQKTVJW-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.82
Rot. Bonds5

About ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133458231) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133458231
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Nameethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C21H25ClN6O2/c1-4-30-21(29)16-12-24-20-18(14(2)25-26(20)3)19(16)28-9-7-27(8-10-28)13-15-5-6-17(22)23-11-15/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyAKZQINVAQKTVJW-UHFFFAOYSA-N
XLogP2.82
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 133458231) is ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is AKZQINVAQKTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-4-30-21(29)16-12-24-20-18(14(2)25-26(20)3)19(16)28-9-7-27(8-10-28)13-15-5-6-17(22)23-11-15/h5-6,11-12H,4,7-10,13H2,1-3H3.
What are the key properties of ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133458231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).