(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C25H21N3O2 — CID 66802197

IUPAC(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cnc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-2-22(18-6-4-3-5-7-18)24(20-14-21-16-27-28-25(21)26-15-20)19-11-8-17(9-12-19)10-13-23(29)30/h3-16H,2H2,1H3,(H,29,30)(H,26,27,28)/b13-10+,24-22+
InChIKeyHFYUUZBYDVZJCV-AIZOGHOHSA-N
MW395.46 g/mol
LogP5.42
Rot. Bonds6

About (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802197) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802197
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cnc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-2-22(18-6-4-3-5-7-18)24(20-14-21-16-27-28-25(21)26-15-20)19-11-8-17(9-12-19)10-13-23(29)30/h3-16H,2H2,1H3,(H,29,30)(H,26,27,28)/b13-10+,24-22+
InChIKeyHFYUUZBYDVZJCV-AIZOGHOHSA-N
XLogP5.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802197) is (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cnc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HFYUUZBYDVZJCV-AIZOGHOHSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-2-22(18-6-4-3-5-7-18)24(20-14-21-16-27-28-25(21)26-15-20)19-11-8-17(9-12-19)10-13-23(29)30/h3-16H,2H2,1H3,(H,29,30)(H,26,27,28)/b13-10+,24-22+.
What are the key properties of (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).