[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

C20H20ClFN6O7 — CID 155103122

About [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (PubChem CID 155103122) has the molecular formula C20H20ClFN6O7 and a molecular weight of 510.87 g/mol. Its IUPAC name is [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
• PubChem CID: 155103122
• Molecular Formula: C20H20ClFN6O7
• Molecular Weight: 510.87 g/mol
• Exact Mass: 510.11
• IUPAC Name: [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
• SMILES: COc1cc(F)c(COCC(C)NC(=O)c2cnn3c(N(C)C(=O)O)cc(Cl)nc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H20ClFN6O7/c1-10(8-35-9-11-4-14(28(32)33)15(34-3)5-13(11)22)24-19(29)12-7-23-27-17(26(2)20(30)31)6-16(21)25-18(12)27/h4-7,10H,8-9H2,1-3H3,(H,24,29)(H,30,31)
• InChIKey: KZZJMTQJWDAYNJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 161.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.87
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
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 [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The IUPAC name of [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (CID 155103122) is [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.

What is the SMILES notation for [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The canonical SMILES for [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is COc1cc(F)c(COCC(C)NC(=O)c2cnn3c(N(C)C(=O)O)cc(Cl)nc23)cc1[N+](=O)[O-].

What is the InChIKey of [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The InChIKey is KZZJMTQJWDAYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O7/c1-10(8-35-9-11-4-14(28(32)33)15(34-3)5-13(11)22)24-19(29)12-7-23-27-17(26(2)20(30)31)6-16(21)25-18(12)27/h4-7,10H,8-9H2,1-3H3,(H,24,29)(H,30,31).

What are the key properties of [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid has a molecular weight of 510.87 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is sourced from PubChem (CID 155103122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).