[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone

C27H25N5O3 — CID 137161460

IUPAC[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc(-c2ccc(O)cc2)nc2n[nH]c(C=Cc3ccc4c(c3)CCO4)c12)N1CCNCC1
InChIInChI=1S/C27H25N5O3/c33-20-5-3-18(4-6-20)23-16-21(27(34)32-12-10-28-11-13-32)25-22(30-31-26(25)29-23)7-1-17-2-8-24-19(15-17)9-14-35-24/h1-8,15-16,28,33H,9-14H2,(H,29,30,31)
InChIKeyUZOPKZPDASFHAE-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.48
Rot. Bonds4

About [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone

[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone (PubChem CID 137161460) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
PubChem CID137161460
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc(-c2ccc(O)cc2)nc2n[nH]c(C=Cc3ccc4c(c3)CCO4)c12)N1CCNCC1
InChIInChI=1S/C27H25N5O3/c33-20-5-3-18(4-6-20)23-16-21(27(34)32-12-10-28-11-13-32)25-22(30-31-26(25)29-23)7-1-17-2-8-24-19(15-17)9-14-35-24/h1-8,15-16,28,33H,9-14H2,(H,29,30,31)
InChIKeyUZOPKZPDASFHAE-UHFFFAOYSA-N
XLogP3.48
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone (CID 137161460) is [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone is O=C(c1cc(-c2ccc(O)cc2)nc2n[nH]c(C=Cc3ccc4c(c3)CCO4)c12)N1CCNCC1.
What is the InChIKey of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
The InChIKey is UZOPKZPDASFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c33-20-5-3-18(4-6-20)23-16-21(27(34)32-12-10-28-11-13-32)25-22(30-31-26(25)29-23)7-1-17-2-8-24-19(15-17)9-14-35-24/h1-8,15-16,28,33H,9-14H2,(H,29,30,31).
What are the key properties of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone has a molecular weight of 467.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 137161460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).