2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C32H30Cl2F2N8O4 — CID 158923856

About 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 158923856) has the molecular formula C32H30Cl2F2N8O4 and a molecular weight of 699.55 g/mol. Its IUPAC name is 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• PubChem CID: 158923856
• Molecular Formula: C32H30Cl2F2N8O4
• Molecular Weight: 699.55 g/mol
• Exact Mass: 698.17
• IUPAC Name: 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• SMILES: C#CCNc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1N.C#CCNc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C16H14ClFN4O3.C16H16ClFN4O/c1-2-5-19-12-8-10(11(18)9-13(12)22(24)25)14-15(17)20-6-3-4-7-21(20)16(14)23;1-2-5-20-13-8-10(11(18)9-12(13)19)14-15(17)21-6-3-4-7-22(21)16(14)23/h1,8-9,19H,3-7H2;1,8-9,20H,3-7,19H2
• InChIKey: JIEKMVAYHQNSDS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 147.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The IUPAC name of 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 158923856) is 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

What is the SMILES notation for 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The canonical SMILES for 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C#CCNc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1N.C#CCNc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1[N+](=O)[O-].

What is the InChIKey of 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The InChIKey is JIEKMVAYHQNSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O3.C16H16ClFN4O/c1-2-5-19-12-8-10(11(18)9-13(12)22(24)25)14-15(17)20-6-3-4-7-21(20)16(14)23;1-2-5-20-13-8-10(11(18)9-12(13)19)14-15(17)21-6-3-4-7-22(21)16(14)23/h1,8-9,19H,3-7H2;1,8-9,20H,3-7,19H2.

What are the key properties of 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 699.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 158923856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).