ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

C21H22N6O2 — CID 133475737

IUPACethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1NCc1cn(C)nc1-c1ccccc1
InChIInChI=1S/C21H22N6O2/c1-4-29-21(28)17-11-23-20-16(12-24-27(20)3)19(17)22-10-15-13-26(2)25-18(15)14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3,(H,22,23)
InChIKeyWURZPFIATMLWPF-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.16
Rot. Bonds6

About ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133475737) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133475737
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Nameethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1NCc1cn(C)nc1-c1ccccc1
InChIInChI=1S/C21H22N6O2/c1-4-29-21(28)17-11-23-20-16(12-24-27(20)3)19(17)22-10-15-13-26(2)25-18(15)14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3,(H,22,23)
InChIKeyWURZPFIATMLWPF-UHFFFAOYSA-N
XLogP3.16
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridazine-3-carboxamide
CID 133449091
ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
ethyl 4-(benzylamino)-7-chloro-8-methylquinoline-3-carboxylate;hydrochloride
CID 2789452
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
5-chloro-6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridine-3-carboxamide
CID 133449160
ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 17429790
ethyl 6-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-3-carboxylate
CID 115990559
4-[(2-ethoxy-2-methylpropyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114942706
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
CID 133449169
ethyl 8-amino-4-[(2-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 10247376

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 133475737) is ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2C)c1NCc1cn(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is WURZPFIATMLWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-4-29-21(28)17-11-23-20-16(12-24-27(20)3)19(17)22-10-15-13-26(2)25-18(15)14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3,(H,22,23).
What are the key properties of ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 390.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133475737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).