Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C₁₉H₁₉FN₄O₄ — CID 129068380

About Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 129068380) has the molecular formula C₁₉H₁₉FN₄O₄ and a molecular weight of 386.38 g/mol. Its IUPAC name is ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 129068380
• Molecular Formula: C₁₉H₁₉FN₄O₄
• Molecular Weight: 386.38 g/mol
• Exact Mass: 386.14
• IUPAC Name: ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N3C[C@H](O)CC3c3cc(F)ccc3O)nc12
• InChI: InChI=1S/C19H19FN4O4/c1-2-28-19(27)14-9-21-24-6-5-17(22-18(14)24)23-10-12(25)8-15(23)13-7-11(20)3-4-16(13)26/h3-7,9,12,15,25-26H,2,8,10H2,1H3/t12-,15?/m1/s1
• InChIKey: MDKLWTPOQXIQQX-KEKZHRQWSA-N
• XLogP: 2.06
• TPSA: 100.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.38
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 129068380) is ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3C[C@H](O)CC3c3cc(F)ccc3O)nc12.

What is the InChIKey of Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is MDKLWTPOQXIQQX-KEKZHRQWSA-N. The full InChI is InChI=1S/C19H19FN4O4/c1-2-28-19(27)14-9-21-24-6-5-17(22-18(14)24)23-10-12(25)8-15(23)13-7-11(20)3-4-16(13)26/h3-7,9,12,15,25-26H,2,8,10H2,1H3/t12-,15?/m1/s1.

What are the key properties of Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 386.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 129068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129068380 — identifiers, structure, computed properties (public domain)

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