ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate

C27H25FN4O3 — CID 46079626

About ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 46079626) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 46079626
• Molecular Formula: C27H25FN4O3
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.19
• IUPAC Name: ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)n3nc(-c4ccccc4)cc3n2)C1
• InChI: InChI=1S/C27H25FN4O3/c1-2-35-27(34)20-9-6-14-31(17-20)26(33)23-15-24(19-10-12-21(28)13-11-19)32-25(29-23)16-22(30-32)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16,20H,2,6,9,14,17H2,1H3
• InChIKey: RWSBDTYYKMSCOO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 46079626) is ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)n3nc(-c4ccccc4)cc3n2)C1.

What is the InChIKey of ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?

The InChIKey is RWSBDTYYKMSCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-2-35-27(34)20-9-6-14-31(17-20)26(33)23-15-24(19-10-12-21(28)13-11-19)32-25(29-23)16-22(30-32)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16,20H,2,6,9,14,17H2,1H3.

What are the key properties of ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?

ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46079626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).