(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

C24H20FN5O4 — CID 97288890

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 97288890) has the molecular formula C24H20FN5O4 and a molecular weight of 461.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• PubChem CID: 97288890
• Molecular Formula: C24H20FN5O4
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.15
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21
• InChI: InChI=1S/C24H20FN5O4/c25-19-4-2-1-3-17(19)13-29-14-27-23-18(24(29)32)12-28-30(23)10-9-26-22(31)8-6-16-5-7-20-21(11-16)34-15-33-20/h1-8,11-12,14H,9-10,13,15H2,(H,26,31)/b8-6+
• InChIKey: LZYJGMUOTNEGLN-SOFGYWHQSA-N
• XLogP: 2.34
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 97288890) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The InChIKey is LZYJGMUOTNEGLN-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H20FN5O4/c25-19-4-2-1-3-17(19)13-29-14-27-23-18(24(29)32)12-28-30(23)10-9-26-22(31)8-6-16-5-7-20-21(11-16)34-15-33-20/h1-8,11-12,14H,9-10,13,15H2,(H,26,31)/b8-6+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 461.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 97288890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).