ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride

C14H20ClN5O2 — CID 91980760

IUPACethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride
SMILESCCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.[Cl-].[H+]
InChIInChI=1S/C14H19N5O2.ClH/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2;/h7-8H,5-6H2,1-4H3,(H,15,18);1H
InChIKeyGQJUGJHJUZSJLZ-UHFFFAOYSA-N
MW325.80 g/mol
LogP-0.45
Rot. Bonds5

About ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride

ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride (PubChem CID 91980760) has the molecular formula C14H20ClN5O2 and a molecular weight of 325.80 g/mol. Its IUPAC name is ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride.

Molecular Properties

Compound Nameethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride
PubChem CID91980760
Molecular FormulaC14H20ClN5O2
Molecular Weight325.80 g/mol
Exact Mass325.13
IUPAC Nameethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride
SMILESCCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.[Cl-].[H+]
InChIInChI=1S/C14H19N5O2.ClH/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2;/h7-8H,5-6H2,1-4H3,(H,15,18);1H
InChIKeyGQJUGJHJUZSJLZ-UHFFFAOYSA-N
XLogP-0.45
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 21320510
1-[1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 118316977
ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
ethyl 1-ethyl-4-(piperidin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
CID 68580193
ethyl 4-(heptan-4-ylamino)-1-propylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 70317616
1-ethyl-4-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 58629427
1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2S)-3-methylbutan-2-amine
CID 69221780
1-ethyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid;(2R)-3-methylbutan-2-amine
CID 69221425
ethyl 1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 14590536
4-[(6-ethoxycarbonyl-1-ethylpyrazolo[4,3-b]pyridin-7-yl)amino]butanoic acid
CID 70394266
4-[[5-(1-ethoxyethenyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-ol
CID 70311320
1-[4-[(1-acetylpiperidin-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 58629430

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride?
The IUPAC name of ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride (CID 91980760) is ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride.
What is the SMILES notation for ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride?
The canonical SMILES for ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride is CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.[Cl-].[H+].
What is the InChIKey of ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride?
The InChIKey is GQJUGJHJUZSJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.ClH/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2;/h7-8H,5-6H2,1-4H3,(H,15,18);1H.
What are the key properties of ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride?
ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride has a molecular weight of 325.80 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate;hydron;chloride is sourced from PubChem (CID 91980760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).