N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide

C20H15F2N7O3 — CID 137289896

About N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide

N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide (PubChem CID 137289896) has the molecular formula C20H15F2N7O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide
• PubChem CID: 137289896
• Molecular Formula: C20H15F2N7O3
• Molecular Weight: 439.38 g/mol
• Exact Mass: 439.12
• IUPAC Name: N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide
• SMILES: O=C(Nc1c/c(=N\C2CC2)n2nc/c(=C\c3[nH]c(=O)[nH]c3O)c2n1)c1ccc(F)cc1F
• InChI: InChI=1S/C20H15F2N7O3/c21-10-1-4-12(13(22)6-10)18(30)27-15-7-16(24-11-2-3-11)29-17(26-15)9(8-23-29)5-14-19(31)28-20(32)25-14/h1,4-8,11,31H,2-3H2,(H,27,30)(H2,25,28,32)/b9-5+,24-16+
• InChIKey: FXHJGNLHZMWDRW-BARGJOPCSA-N
• XLogP: 0.59
• TPSA: 140.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.38
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide (CID 137289896) is N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide.

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

The canonical SMILES for N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide is O=C(Nc1c/c(=N\C2CC2)n2nc/c(=C\c3[nH]c(=O)[nH]c3O)c2n1)c1ccc(F)cc1F.

What is the InChIKey of N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide?

The InChIKey is FXHJGNLHZMWDRW-BARGJOPCSA-N. The full InChI is InChI=1S/C20H15F2N7O3/c21-10-1-4-12(13(22)6-10)18(30)27-15-7-16(24-11-2-3-11)29-17(26-15)9(8-23-29)5-14-19(31)28-20(32)25-14/h1,4-8,11,31H,2-3H2,(H,27,30)(H2,25,28,32)/b9-5+,24-16+.

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

N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide has a molecular weight of 439.38 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 137289896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).