4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

C28H25ClN6O4 — CID 86291795

About 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 86291795) has the molecular formula C28H25ClN6O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
• PubChem CID: 86291795
• Molecular Formula: C28H25ClN6O4
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.16
• IUPAC Name: 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
• SMILES: COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc4onc(C)c4c2)C3=O)c(OC)n1
• InChI: InChI=1S/C28H25ClN6O4/c1-14(2)24-22-23(32-35(24)20-13-30-28(38-5)31-26(20)37-4)27(36)34(25(22)16-6-8-17(29)9-7-16)18-10-11-21-19(12-18)15(3)33-39-21/h6-14,25H,1-5H3
• InChIKey: XLMQZASMJFSBJQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

The IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 86291795) is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

What is the SMILES notation for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

The canonical SMILES for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc4onc(C)c4c2)C3=O)c(OC)n1.

What is the InChIKey of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

The InChIKey is XLMQZASMJFSBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4/c1-14(2)24-22-23(32-35(24)20-13-30-28(38-5)31-26(20)37-4)27(36)34(25(22)16-6-8-17(29)9-7-16)18-10-11-21-19(12-18)15(3)33-39-21/h6-14,25H,1-5H3.

What are the key properties of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 545.00 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3-methyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 86291795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).