[7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol

C94H101FN28O5S — CID 159513079

About [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol

[7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol (PubChem CID 159513079) has the molecular formula C94H101FN28O5S and a molecular weight of 1754.10 g/mol. Its IUPAC name is [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol.

Molecular Properties

• Compound Name: [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol
• PubChem CID: 159513079
• Molecular Formula: C94H101FN28O5S
• Molecular Weight: 1754.10 g/mol
• Exact Mass: 1752.82
• IUPAC Name: [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol
• SMILES: CCCN(CCC)c1ccc(/N=C2\C(C)=Nn3nc(-c4ccc5ccccc5n4)nc32)c(CO)c1.CCN(CC)c1ccc(/N=C2/C(C(C)(C)F)=Nn3nc(-c4nccs4)nc32)c(C)c1.CCN(CC)c1ccc(/N=C2\C(COC=O)=Nn3nc(-c4ccccn4)nc32)c(C)c1.CCN(CCO)c1ccc(/N=C2/C(C(C)N=C=O)=Nn3cc(-c4ccccn4)nc32)c(C)c1
• InChI: InChI=1S/C27H29N7O.C24H25N7O2.C22H23N7O2.C21H24FN7S/c1-4-14-33(15-5-2)21-11-13-23(20(16-21)17-35)29-25-18(3)31-34-27(25)30-26(32-34)24-12-10-19-8-6-7-9-22(19)28-24;1-4-30(11-12-32)18-8-9-19(16(2)13-18)27-23-22(17(3)26-15-33)29-31-14-21(28-24(23)31)20-7-5-6-10-25-20;1-4-28(5-2)16-9-10-17(15(3)12-16)24-20-19(13-31-14-30)26-29-22(20)25-21(27-29)18-8-6-7-11-23-18;1-6-28(7-2)14-8-9-15(13(3)12-14)24-16-17(21(4,5)22)26-29-19(16)25-18(27-29)20-23-10-11-30-20/h6-13,16,35H,4-5,14-15,17H2,1-3H3;5-10,13-14,17,32H,4,11-12H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;8-12H,6-7H2,1-5H3/b29-25+;27-23-;24-20+;24-16-
• InChIKey: MAVQMXRACQCLHU-IAESIPDESA-N
• XLogP: 15.75
• TPSA: 369.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.10
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol?

The IUPAC name of [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol (CID 159513079) is [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol.

What is the SMILES notation for [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol?

The canonical SMILES for [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol is CCCN(CCC)c1ccc(/N=C2\C(C)=Nn3nc(-c4ccc5ccccc5n4)nc32)c(CO)c1.CCN(CC)c1ccc(/N=C2/C(C(C)(C)F)=Nn3nc(-c4nccs4)nc32)c(C)c1.CCN(CC)c1ccc(/N=C2\C(COC=O)=Nn3nc(-c4ccccn4)nc32)c(C)c1.CCN(CCO)c1ccc(/N=C2/C(C(C)N=C=O)=Nn3cc(-c4ccccn4)nc32)c(C)c1.

What is the InChIKey of [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol?

The InChIKey is MAVQMXRACQCLHU-IAESIPDESA-N. The full InChI is InChI=1S/C27H29N7O.C24H25N7O2.C22H23N7O2.C21H24FN7S/c1-4-14-33(15-5-2)21-11-13-23(20(16-21)17-35)29-25-18(3)31-34-27(25)30-26(32-34)24-12-10-19-8-6-7-9-22(19)28-24;1-4-30(11-12-32)18-8-9-19(16(2)13-18)27-23-22(17(3)26-15-33)29-31-14-21(28-24(23)31)20-7-5-6-10-25-20;1-4-28(5-2)16-9-10-17(15(3)12-16)24-20-19(13-31-14-30)26-29-22(20)25-21(27-29)18-8-6-7-11-23-18;1-6-28(7-2)14-8-9-15(13(3)12-14)24-16-17(21(4,5)22)26-29-19(16)25-18(27-29)20-23-10-11-30-20/h6-13,16,35H,4-5,14-15,17H2,1-3H3;5-10,13-14,17,32H,4,11-12H2,1-3H3;6-12,14H,4-5,13H2,1-3H3;8-12H,6-7H2,1-5H3/b29-25+;27-23-;24-20+;24-16-.

What are the key properties of [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol?

[7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol has a molecular weight of 1754.10 g/mol, XLogP of 15.75, 30 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-(diethylamino)-2-methylphenyl]imino-2-pyridin-2-ylpyrazolo[1,5-b][1,2,4]triazol-6-yl]methyl formate;N,N-diethyl-4-[[6-(2-fluoropropan-2-yl)-2-(1,3-thiazol-2-yl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-methylaniline;[5-(dipropylamino)-2-[(6-methyl-2-quinolin-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]phenyl]methanol;2-[N-ethyl-4-[[6-(1-isocyanatoethyl)-2-pyridin-2-ylimidazo[1,2-b]pyrazol-7-ylidene]amino]-3-methylanilino]ethanol is sourced from PubChem (CID 159513079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).