ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate

C16H22N4O2 — CID 133458162

IUPACethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC/C=C/CCNc1c(C(=O)OCC)cnc2c1c(C)nn2C
InChIInChI=1S/C16H22N4O2/c1-5-7-8-9-17-14-12(16(21)22-6-2)10-18-15-13(14)11(3)19-20(15)4/h5,7,10H,6,8-9H2,1-4H3,(H,17,18)/b7-5+
InChIKeyNXBHWQCITNIZSZ-FNORWQNLSA-N
MW302.38 g/mol
LogP2.83
Rot. Bonds6

About ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133458162) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133458162
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nameethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC/C=C/CCNc1c(C(=O)OCC)cnc2c1c(C)nn2C
InChIInChI=1S/C16H22N4O2/c1-5-7-8-9-17-14-12(16(21)22-6-2)10-18-15-13(14)11(3)19-20(15)4/h5,7,10H,6,8-9H2,1-4H3,(H,17,18)/b7-5+
InChIKeyNXBHWQCITNIZSZ-FNORWQNLSA-N
XLogP2.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(cyclopropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 66733175
ethyl 4-[(3-methoxy-4-methylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456709
4-(2-aminoethylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86691177
ethyl 4-[(1-ethylpiperidin-4-yl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466163
ethyl 1,3-dimethyl-4-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133455975
ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458144
ethyl 1,3-dimethyl-4-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466557
1,3-dimethyl-4-(3-methylbutylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937505
4-[2-(2-hydroxyethoxy)ethylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937618
ethyl 4-[[4-(furan-2-carbonylamino)phenyl]methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466379
4-(5-hydroxypentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107317940
ethyl 1,3-dimethyl-4-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457787

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 133458162) is ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate is C/C=C/CCNc1c(C(=O)OCC)cnc2c1c(C)nn2C.
What is the InChIKey of ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NXBHWQCITNIZSZ-FNORWQNLSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-5-7-8-9-17-14-12(16(21)22-6-2)10-18-15-13(14)11(3)19-20(15)4/h5,7,10H,6,8-9H2,1-4H3,(H,17,18)/b7-5+.
What are the key properties of ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133458162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).