3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)

C111H116F15N33O19 — CID 161082682

About 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 161082682) has the molecular formula C111H116F15N33O19 and a molecular weight of 2501.33 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161082682
• Molecular Formula: C111H116F15N33O19
• Molecular Weight: 2501.33 g/mol
• Exact Mass: 2499.89
• IUPAC Name: 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3OC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccn3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccncc3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C22H24N6O3.3C19H21N7O.5C2HF3O2/c1-3-4-11-27-20-17(25-22(27)26-12-9-23-10-13-26)14-24-28(21(20)30)15-18(29)16-7-5-6-8-19(16)31-2;1-2-3-11-27-19-18(25-22(27)26-13-9-23-10-14-26)15-24-28(20(19)29)12-8-16-4-6-17(7-5-16)21(30)31;1-2-3-10-25-17-16(23-19(25)24-11-8-21-9-12-24)13-22-26(18(17)27)14-15-4-6-20-7-5-15;1-2-3-9-25-17-16(23-19(25)24-10-7-20-8-11-24)13-22-26(18(17)27)14-15-5-4-6-21-12-15;1-2-3-10-25-17-16(23-19(25)24-11-8-20-9-12-24)13-22-26(18(17)27)14-15-6-4-5-7-21-15;5*3-2(4,5)1(6)7/h5-8,14,23H,9-13,15H2,1-2H3;4-7,15,23H,8-14H2,1H3,(H,30,31);4-7,13,21H,8-12,14H2,1H3;4-6,12-13,20H,7-11,14H2,1H3;4-7,13,20H,8-12,14H2,1H3;5*(H,6,7)
• InChIKey: PLUYDRGZKOPOES-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 628.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 46
• Rotatable Bonds: 24
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2501.33
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) (CID 161082682) is 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3OC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CCc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccccn3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccncc3)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is PLUYDRGZKOPOES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N6O3.3C19H21N7O.5C2HF3O2/c1-3-4-11-27-20-17(25-22(27)26-12-9-23-10-13-26)14-24-28(21(20)30)15-18(29)16-7-5-6-8-19(16)31-2;1-2-3-11-27-19-18(25-22(27)26-13-9-23-10-14-26)15-24-28(20(19)29)12-8-16-4-6-17(7-5-16)21(30)31;1-2-3-10-25-17-16(23-19(25)24-11-8-21-9-12-24)13-22-26(18(17)27)14-15-4-6-20-7-5-15;1-2-3-9-25-17-16(23-19(25)24-10-7-20-8-11-24)13-22-26(18(17)27)14-15-5-4-6-21-12-15;1-2-3-10-25-17-16(23-19(25)24-11-8-20-9-12-24)13-22-26(18(17)27)14-15-6-4-5-7-21-15;5*3-2(4,5)1(6)7/h5-8,14,23H,9-13,15H2,1-2H3;4-7,15,23H,8-14H2,1H3,(H,30,31);4-7,13,21H,8-12,14H2,1H3;4-6,12-13,20H,7-11,14H2,1H3;4-7,13,20H,8-12,14H2,1H3;5*(H,6,7).

What are the key properties of 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid)?

3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2501.33 g/mol, XLogP of 6.46, 24 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)ethyl]benzoic acid;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-piperazin-1-yl-5-(pyridin-4-ylmethyl)imidazo[4,5-d]pyridazin-4-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161082682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).