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

C23H19FN6O4 — CID 42391382

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

(Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42391382) has the molecular formula C23H19FN6O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is (Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 42391382
• Molecular Formula: C23H19FN6O4
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.15
• IUPAC Name: (Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21
• InChI: InChI=1S/C23H19FN6O4/c24-20-4-2-1-3-17(20)14-28-15-26-22-19(23(28)32)13-27-29(22)12-11-25-21(31)10-7-16-5-8-18(9-6-16)30(33)34/h1-10,13,15H,11-12,14H2,(H,25,31)/b10-7-
• InChIKey: PGWQXUOTOXTMSS-YFHOEESVSA-N
• XLogP: 2.52
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42391382) is (Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C\c1ccc([N+](=O)[O-])cc1)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21.

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

The InChIKey is PGWQXUOTOXTMSS-YFHOEESVSA-N. The full InChI is InChI=1S/C23H19FN6O4/c24-20-4-2-1-3-17(20)14-28-15-26-22-19(23(28)32)13-27-29(22)12-11-25-21(31)10-7-16-5-8-18(9-6-16)30(33)34/h1-10,13,15H,11-12,14H2,(H,25,31)/b10-7-.

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

(Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 462.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42391382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).