1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine

C25H29FN8O — CID 123663523

About 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine

1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine (PubChem CID 123663523) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine.

Molecular Properties

• Compound Name: 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine
• PubChem CID: 123663523
• Molecular Formula: C25H29FN8O
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.24
• IUPAC Name: 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine
• SMILES: CC#CC1=NN=C(c2cnn(CCN3CCN(c4cc5c(C)noc5cc4F)CC3)c2N)CC1C
• InChI: InChI=1S/C25H29FN8O/c1-4-5-21-16(2)12-22(30-29-21)19-15-28-34(25(19)27)11-8-32-6-9-33(10-7-32)23-13-18-17(3)31-35-24(18)14-20(23)26/h13-16H,6-12,27H2,1-3H3
• InChIKey: ZTSIHZOBZXRTLI-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine?

The IUPAC name of 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine (CID 123663523) is 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine.

What is the SMILES notation for 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine?

The canonical SMILES for 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine is CC#CC1=NN=C(c2cnn(CCN3CCN(c4cc5c(C)noc5cc4F)CC3)c2N)CC1C.

What is the InChIKey of 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine?

The InChIKey is ZTSIHZOBZXRTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-4-5-21-16(2)12-22(30-29-21)19-15-28-34(25(19)27)11-8-32-6-9-33(10-7-32)23-13-18-17(3)31-35-24(18)14-20(23)26/h13-16H,6-12,27H2,1-3H3.

What are the key properties of 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine?

1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine has a molecular weight of 476.56 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(5-methyl-6-prop-1-ynyl-4,5-dihydropyridazin-3-yl)pyrazol-5-amine is sourced from PubChem (CID 123663523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).