[2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate

C25H20ClFN6O5S — CID 177328702

About [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate

[2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate (PubChem CID 177328702) has the molecular formula C25H20ClFN6O5S and a molecular weight of 570.99 g/mol. Its IUPAC name is [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate
• PubChem CID: 177328702
• Molecular Formula: C25H20ClFN6O5S
• Molecular Weight: 570.99 g/mol
• Exact Mass: 570.09
• IUPAC Name: [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate
• SMILES: Cc1cc(COS(C)(=O)=O)n2nc(-c3nc(-n4ccc(C5CC5)nc4=O)c(-c4ccc(Cl)c(F)c4)o3)cc2n1
• InChI: InChI=1S/C25H20ClFN6O5S/c1-13-9-16(12-37-39(2,35)36)33-21(28-13)11-20(31-33)24-30-23(22(38-24)15-5-6-17(26)18(27)10-15)32-8-7-19(14-3-4-14)29-25(32)34/h5-11,14H,3-4,12H2,1-2H3
• InChIKey: XVKRZZVSZPQERF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 134.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate?

The IUPAC name of [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate (CID 177328702) is [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate.

What is the SMILES notation for [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate?

The canonical SMILES for [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate is Cc1cc(COS(C)(=O)=O)n2nc(-c3nc(-n4ccc(C5CC5)nc4=O)c(-c4ccc(Cl)c(F)c4)o3)cc2n1.

What is the InChIKey of [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate?

The InChIKey is XVKRZZVSZPQERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O5S/c1-13-9-16(12-37-39(2,35)36)33-21(28-13)11-20(31-33)24-30-23(22(38-24)15-5-6-17(26)18(27)10-15)32-8-7-19(14-3-4-14)29-25(32)34/h5-11,14H,3-4,12H2,1-2H3.

What are the key properties of [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate?

[2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate has a molecular weight of 570.99 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate is sourced from PubChem (CID 177328702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).