[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

C₂₁H₂₃ClN₈O₄ — CID 155103020

About [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (PubChem CID 155103020) has the molecular formula C₂₁H₂₃ClN₈O₄ and a molecular weight of 486.92 g/mol. Its IUPAC name is [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
• PubChem CID: 155103020
• Molecular Formula: C₂₁H₂₃ClN₈O₄
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.15
• IUPAC Name: [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
• SMILES: CC(COCc1cc(N)c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)O)cc(Cl)nc12
• InChI: InChI=1S/C21H23ClN8O4/c1-11(9-34-10-12-4-15(23)13-7-24-29(3)16(13)5-12)26-20(31)14-8-25-30-18(28(2)21(32)33)6-17(22)27-19(14)30/h4-8,11H,9-10,23H2,1-3H3,(H,26,31)(H,32,33)
• InChIKey: JRYULJCXXGYJJB-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 152.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The IUPAC name of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (CID 155103020) is [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.

What is the SMILES notation for [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The canonical SMILES for [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is CC(COCc1cc(N)c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)O)cc(Cl)nc12.

What is the InChIKey of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The InChIKey is JRYULJCXXGYJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O4/c1-11(9-34-10-12-4-15(23)13-7-24-29(3)16(13)5-12)26-20(31)14-8-25-30-18(28(2)21(32)33)6-17(22)27-19(14)30/h4-8,11H,9-10,23H2,1-3H3,(H,26,31)(H,32,33).

What are the key properties of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid has a molecular weight of 486.92 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is sourced from PubChem (CID 155103020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155103020 — identifiers, structure, computed properties (public domain)

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