ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one

C29H34FN5O2 — CID 143987658

About ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one

ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one (PubChem CID 143987658) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one.

Molecular Properties

• Compound Name: ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
• PubChem CID: 143987658
• Molecular Formula: C29H34FN5O2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.27
• IUPAC Name: ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
• SMILES: CC.COc1cc(/C=C/C2=NC(=O)C(Cc3ccc(F)cc3)N3CCCN23)ccc1N1C=NC(C)=CC1
• InChI: InChI=1S/C27H28FN5O2.C2H6/c1-19-12-15-31(18-29-19)23-10-6-21(17-25(23)35-2)7-11-26-30-27(34)24(32-13-3-14-33(26)32)16-20-4-8-22(28)9-5-20;1-2/h4-12,17-18,24H,3,13-16H2,1-2H3;1-2H3/b11-7+
• InChIKey: BQFRABUGCYBYIK-RVDQCCQOSA-N
• XLogP: 5.10
• TPSA: 60.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

The IUPAC name of ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one (CID 143987658) is ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one.

What is the SMILES notation for ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

The canonical SMILES for ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one is CC.COc1cc(/C=C/C2=NC(=O)C(Cc3ccc(F)cc3)N3CCCN23)ccc1N1C=NC(C)=CC1.

What is the InChIKey of ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

The InChIKey is BQFRABUGCYBYIK-RVDQCCQOSA-N. The full InChI is InChI=1S/C27H28FN5O2.C2H6/c1-19-12-15-31(18-29-19)23-10-6-21(17-25(23)35-2)7-11-26-30-27(34)24(32-13-3-14-33(26)32)16-20-4-8-22(28)9-5-20;1-2/h4-12,17-18,24H,3,13-16H2,1-2H3;1-2H3/b11-7+;.

What are the key properties of ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?

ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one has a molecular weight of 503.62 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one is sourced from PubChem (CID 143987658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).