4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline

C20H18N4O2 — CID 59398527

IUPAC4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2ncc3c(Oc4ccc(N)cc4)ccnc32)cc1
InChIInChI=1S/C20H18N4O2/c1-25-16-6-2-14(3-7-16)13-24-20-18(12-23-24)19(10-11-22-20)26-17-8-4-15(21)5-9-17/h2-12H,13,21H2,1H3
InChIKeyITPMMWXSWVCVFH-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.86
Rot. Bonds5

About 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline

4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline (PubChem CID 59398527) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
PubChem CID59398527
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2ncc3c(Oc4ccc(N)cc4)ccnc32)cc1
InChIInChI=1S/C20H18N4O2/c1-25-16-6-2-14(3-7-16)13-24-20-18(12-23-24)19(10-11-22-20)26-17-8-4-15(21)5-9-17/h2-12H,13,21H2,1H3
InChIKeyITPMMWXSWVCVFH-UHFFFAOYSA-N
XLogP3.86
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline (CID 59398527) is 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline is COc1ccc(Cn2ncc3c(Oc4ccc(N)cc4)ccnc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The InChIKey is ITPMMWXSWVCVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-25-16-6-2-14(3-7-16)13-24-20-18(12-23-24)19(10-11-22-20)26-17-8-4-15(21)5-9-17/h2-12H,13,21H2,1H3.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline has a molecular weight of 346.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 59398527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).