ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate

C28H37N6O7P — CID 122644455

About ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate

ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate (PubChem CID 122644455) has the molecular formula C28H37N6O7P and a molecular weight of 600.61 g/mol. Its IUPAC name is ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate
• PubChem CID: 122644455
• Molecular Formula: C28H37N6O7P
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.25
• IUPAC Name: ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate
• SMILES: COCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)o2)c(-c2ccccn2)n1
• InChI: InChI=1S/C28H37N6O7P/c1-27(2,3)40-42(36,41-28(4,5)6)38-19-34-17-20(16-30-34)23-11-12-24(39-23)26(35)31-22-18-33(14-15-37-7)32-25(22)21-10-8-9-13-29-21/h8-13,16-18H,14-15,19H2,1-7H3,(H,31,35)
• InChIKey: RAKINNFKPYCWIS-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 144.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate?

The IUPAC name of ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate (CID 122644455) is ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate.

What is the SMILES notation for ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate?

The canonical SMILES for ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate is COCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3)o2)c(-c2ccccn2)n1.

What is the InChIKey of ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate?

The InChIKey is RAKINNFKPYCWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N6O7P/c1-27(2,3)40-42(36,41-28(4,5)6)38-19-34-17-20(16-30-34)23-11-12-24(39-23)26(35)31-22-18-33(14-15-37-7)32-25(22)21-10-8-9-13-29-21/h8-13,16-18H,14-15,19H2,1-7H3,(H,31,35).

What are the key properties of ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate?

ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate has a molecular weight of 600.61 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate is sourced from PubChem (CID 122644455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).