1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)

C93H98F12N24O20 — CID 159538623

About 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)

1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159538623) has the molecular formula C93H98F12N24O20 and a molecular weight of 2099.93 g/mol. Its IUPAC name is 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159538623
• Molecular Formula: C93H98F12N24O20
• Molecular Weight: 2099.93 g/mol
• Exact Mass: 2098.72
• IUPAC Name: 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)O)o3)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3cnn(COCc4ccccc4)c(=O)c3n2Cc2ccccc2)CC1.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=c1[nH]ncc2nc(N3CCNCC3)n(Cc3ccccc3)c12
• InChI: InChI=1S/C29H34N6O4.C21H22N6O3.C19H20N6O4.C16H18N6O.4C2HF3O2/c1-29(2,3)39-28(37)33-16-14-32(15-17-33)27-31-24-18-30-35(21-38-20-23-12-8-5-9-13-23)26(36)25(24)34(27)19-22-10-6-4-7-11-22;1-2-3-10-26-18-17(24-21(26)25-11-8-22-9-12-25)13-23-27(19(18)28)14-15-4-6-16(7-5-15)20(29)30;1-2-3-8-24-16-14(22-19(24)23-9-6-20-7-10-23)11-21-25(17(16)26)12-13-4-5-15(29-13)18(27)28;23-15-14-13(10-18-20-15)19-16(21-8-6-17-7-9-21)22(14)11-12-4-2-1-3-5-12;4*3-2(4,5)1(6)7/h4-13,18H,14-17,19-21H2,1-3H3;4-7,13,22H,8-12,14H2,1H3,(H,29,30);4-5,11,20H,6-10,12H2,1H3,(H,27,28);1-5,10,17H,6-9,11H2,(H,20,23);4*(H,6,7)
• InChIKey: ZEMFDYDTXXPBQV-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 546.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.93
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 159538623) is 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)O)o3)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3cnn(COCc4ccccc4)c(=O)c3n2Cc2ccccc2)CC1.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=c1[nH]ncc2nc(N3CCNCC3)n(Cc3ccccc3)c12.

What is the InChIKey of 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZEMFDYDTXXPBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4.C21H22N6O3.C19H20N6O4.C16H18N6O.4C2HF3O2/c1-29(2,3)39-28(37)33-16-14-32(15-17-33)27-31-24-18-30-35(21-38-20-23-12-8-5-9-13-23)26(36)25(24)34(27)19-22-10-6-4-7-11-22;1-2-3-10-26-18-17(24-21(26)25-11-8-22-9-12-25)13-23-27(19(18)28)14-15-4-6-16(7-5-15)20(29)30;1-2-3-8-24-16-14(22-19(24)23-9-6-20-7-10-23)11-21-25(17(16)26)12-13-4-5-15(29-13)18(27)28;23-15-14-13(10-18-20-15)19-16(21-8-6-17-7-9-21)22(14)11-12-4-2-1-3-5-12;4*3-2(4,5)1(6)7/h4-13,18H,14-17,19-21H2,1-3H3;4-7,13,22H,8-12,14H2,1H3,(H,29,30);4-5,11,20H,6-10,12H2,1H3,(H,27,28);1-5,10,17H,6-9,11H2,(H,20,23);4*(H,6,7).

What are the key properties of 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2099.93 g/mol, XLogP of 8.12, 20 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159538623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).