2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide

C24H23ClN6O5 — CID 42391749

About 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide

2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide (PubChem CID 42391749) has the molecular formula C24H23ClN6O5 and a molecular weight of 510.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
• PubChem CID: 42391749
• Molecular Formula: C24H23ClN6O5
• Molecular Weight: 510.94 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
• SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21
• InChI: InChI=1S/C24H23ClN6O5/c1-24(2,36-19-9-5-17(25)6-10-19)23(33)26-11-12-30-21-20(13-28-30)22(32)29(15-27-21)14-16-3-7-18(8-4-16)31(34)35/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33)
• InChIKey: BSISAASKYNMBPD-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 134.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.94
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide?

The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide (CID 42391749) is 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide?

The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21.

What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide?

The InChIKey is BSISAASKYNMBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O5/c1-24(2,36-19-9-5-17(25)6-10-19)23(33)26-11-12-30-21-20(13-28-30)22(32)29(15-27-21)14-16-3-7-18(8-4-16)31(34)35/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,33).

What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide?

2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide has a molecular weight of 510.94 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-2-methyl-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 42391749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).