[(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate

C22H26N4O2 — CID 70481088

IUPAC[(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCCCCn1ncc2c(N)c(C(=O)OC/C=C/c3ccccc3)c(C)nc21
InChIInChI=1S/C22H26N4O2/c1-3-4-8-13-26-21-18(15-24-26)20(23)19(16(2)25-21)22(27)28-14-9-12-17-10-6-5-7-11-17/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H2,23,25)/b12-9+
InChIKeyFVIVXWHBXSOECO-FMIVXFBMSA-N
MW378.48 g/mol
LogP4.38
Rot. Bonds8

About [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate

[(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 70481088) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID70481088
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCCCCn1ncc2c(N)c(C(=O)OC/C=C/c3ccccc3)c(C)nc21
InChIInChI=1S/C22H26N4O2/c1-3-4-8-13-26-21-18(15-24-26)20(23)19(16(2)25-21)22(27)28-14-9-12-17-10-6-5-7-11-17/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H2,23,25)/b12-9+
InChIKeyFVIVXWHBXSOECO-FMIVXFBMSA-N
XLogP4.38
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
CID 70481084
ethyl 4-amino-6-ethyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 14590525
prop-2-enyl 4-amino-6-methyl-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10357563
ethyl 5,7-dimethyl-6-(3-phenylprop-2-enyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1480603
[(E)-3-phenylprop-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46511818
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
methyl 4-amino-1,6-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 127243781
[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
1-butyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 19620000
[(E)-3-phenylprop-2-enyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 46645574
3-phenylprop-2-enyl 2-(ethylamino)benzoate
CID 174405623
2-(4,6-dimethyl-1-propylpyrazolo[3,4-b]pyridin-5-yl)acetic acid
CID 55032246

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 70481088) is [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate is CCCCCn1ncc2c(N)c(C(=O)OC/C=C/c3ccccc3)c(C)nc21.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is FVIVXWHBXSOECO-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-4-8-13-26-21-18(15-24-26)20(23)19(16(2)25-21)22(27)28-14-9-12-17-10-6-5-7-11-17/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H2,23,25)/b12-9+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
[(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 70481088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).