N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide

C20H16N4O3 — CID 164629097

IUPACN-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2[nH]nc3ncc(-c4ccc(O)c(O)c4)cc23)c1
InChIInChI=1S/C20H16N4O3/c1-11(25)22-15-4-2-3-13(7-15)19-16-8-14(10-21-20(16)24-23-19)12-5-6-17(26)18(27)9-12/h2-10,26-27H,1H3,(H,22,25)(H,21,23,24)
InChIKeyLEHDQJMFXABVJA-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.66
Rot. Bonds3

About N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide

N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide (PubChem CID 164629097) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide
PubChem CID164629097
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC NameN-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2[nH]nc3ncc(-c4ccc(O)c(O)c4)cc23)c1
InChIInChI=1S/C20H16N4O3/c1-11(25)22-15-4-2-3-13(7-15)19-16-8-14(10-21-20(16)24-23-19)12-5-6-17(26)18(27)9-12/h2-10,26-27H,1H3,(H,22,25)(H,21,23,24)
InChIKeyLEHDQJMFXABVJA-UHFFFAOYSA-N
XLogP3.66
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide (CID 164629097) is N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2[nH]nc3ncc(-c4ccc(O)c(O)c4)cc23)c1.
What is the InChIKey of N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide?
The InChIKey is LEHDQJMFXABVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-11(25)22-15-4-2-3-13(7-15)19-16-8-14(10-21-20(16)24-23-19)12-5-6-17(26)18(27)9-12/h2-10,26-27H,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide?
N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide has a molecular weight of 360.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3,4-dihydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]acetamide is sourced from PubChem (CID 164629097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).