3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H27FN4O5 — CID 137025631

About 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137025631) has the molecular formula C20H27FN4O5 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 137025631
• Molecular Formula: C20H27FN4O5
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.20
• IUPAC Name: 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCCCF)cnn23)CC1
• InChI: InChI=1S/C20H27FN4O5/c1-20(2,3)30-19(28)24-8-5-13(6-9-24)15-11-16(26)23-17-14(12-22-25(15)17)18(27)29-10-4-7-21/h11-13H,4-10H2,1-3H3,(H,23,26)
• InChIKey: QVEDJIXNIMRISX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137025631) is 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCCCF)cnn23)CC1.

What is the InChIKey of 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is QVEDJIXNIMRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O5/c1-20(2,3)30-19(28)24-8-5-13(6-9-24)15-11-16(26)23-17-14(12-22-25(15)17)18(27)29-10-4-7-21/h11-13H,4-10H2,1-3H3,(H,23,26).

What are the key properties of 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?

3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137025631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).