1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea

C23H21IN8O4 — CID 173471452

About 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea

1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea (PubChem CID 173471452) has the molecular formula C23H21IN8O4 and a molecular weight of 600.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea
• PubChem CID: 173471452
• Molecular Formula: C23H21IN8O4
• Molecular Weight: 600.38 g/mol
• Exact Mass: 600.07
• IUPAC Name: 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea
• SMILES: O=C(Nc1ccc(Oc2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)cc1I)NC1CC1
• InChI: InChI=1S/C23H21IN8O4/c24-15-8-14(5-6-16(15)28-22(34)27-13-3-4-13)36-19-9-18(26-12-1-2-12)32-20(30-19)11(10-25-32)7-17-21(33)31-23(35)29-17/h5-10,12-13,33H,1-4H2,(H2,27,28,34)(H2,29,31,35)/b11-7?,26-18+
• InChIKey: KWDNANGJEOZGGG-SHDTZDMTSA-N
• XLogP: 1.74
• TPSA: 161.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.38
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea (CID 173471452) is 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea is O=C(Nc1ccc(Oc2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)cc1I)NC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea?

The InChIKey is KWDNANGJEOZGGG-SHDTZDMTSA-N. The full InChI is InChI=1S/C23H21IN8O4/c24-15-8-14(5-6-16(15)28-22(34)27-13-3-4-13)36-19-9-18(26-12-1-2-12)32-20(30-19)11(10-25-32)7-17-21(33)31-23(35)29-17/h5-10,12-13,33H,1-4H2,(H2,27,28,34)(H2,29,31,35)/b11-7?,26-18+.

What are the key properties of 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea?

1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea has a molecular weight of 600.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]oxy-2-iodophenyl]urea is sourced from PubChem (CID 173471452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).