4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C18H13ClF2IN7O2 — CID 163579825

About 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 163579825) has the molecular formula C18H13ClF2IN7O2 and a molecular weight of 559.70 g/mol. Its IUPAC name is 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

• Compound Name: 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 163579825
• Molecular Formula: C18H13ClF2IN7O2
• Molecular Weight: 559.70 g/mol
• Exact Mass: 558.98
• IUPAC Name: 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• SMILES: O=c1[nH]c(O)c(C=c2cnn3/c(=N/CC(F)(F)I)cc(Nc4cccc(Cl)c4)nc23)[nH]1
• InChI: InChI=1S/C18H13ClF2IN7O2/c19-10-2-1-3-11(5-10)25-13-6-14(23-8-18(20,21)22)29-15(27-13)9(7-24-29)4-12-16(30)28-17(31)26-12/h1-7,25,30H,8H2,(H2,26,28,31)/b9-4?,23-14+
• InChIKey: FEGHWQFLWYOUSS-WFGQZVOTSA-N
• XLogP: 2.32
• TPSA: 123.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The IUPAC name of 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 163579825) is 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

What is the SMILES notation for 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The canonical SMILES for 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is O=c1[nH]c(O)c(C=c2cnn3/c(=N/CC(F)(F)I)cc(Nc4cccc(Cl)c4)nc23)[nH]1.

What is the InChIKey of 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The InChIKey is FEGHWQFLWYOUSS-WFGQZVOTSA-N. The full InChI is InChI=1S/C18H13ClF2IN7O2/c19-10-2-1-3-11(5-10)25-13-6-14(23-8-18(20,21)22)29-15(27-13)9(7-24-29)4-12-16(30)28-17(31)26-12/h1-7,25,30H,8H2,(H2,26,28,31)/b9-4?,23-14+.

What are the key properties of 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 559.70 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 163579825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).