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Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C25H23N7O2 — CID 162652331

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H23N7O2/c1-2-34-25(33)21-16-28-24-20(17-29-32(24)19-8-4-3-5-9-19)22(21)30-11-13-31(14-12-30)23-18(15-26)7-6-10-27-23/h3-10,16-17H,2,11-14H2,1H3
InChIKeyMJSDFLCRTKYPDU-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.19
Rot. Bonds5

About Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162652331) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound NameEthyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID162652331
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H23N7O2/c1-2-34-25(33)21-16-28-24-20(17-29-32(24)19-8-4-3-5-9-19)22(21)30-11-13-31(14-12-30)23-18(15-26)7-6-10-27-23/h3-10,16-17H,2,11-14H2,1H3
InChIKeyMJSDFLCRTKYPDU-UHFFFAOYSA-N
XLogP3.19
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 162652331) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is MJSDFLCRTKYPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-2-34-25(33)21-16-28-24-20(17-29-32(24)19-8-4-3-5-9-19)22(21)30-11-13-31(14-12-30)23-18(15-26)7-6-10-27-23/h3-10,16-17H,2,11-14H2,1H3.
What are the key properties of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162652331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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