N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile

C123H132Cl2N30O12 — CID 90745749

About N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile

N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile (PubChem CID 90745749) has the molecular formula C123H132Cl2N30O12 and a molecular weight of 2293.51 g/mol. Its IUPAC name is N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile.

Molecular Properties

• Compound Name: N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile
• PubChem CID: 90745749
• Molecular Formula: C123H132Cl2N30O12
• Molecular Weight: 2293.51 g/mol
• Exact Mass: 2291.00
• IUPAC Name: N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile
• SMILES: CCN(CC)c1ccc(/N=C2\C(C)=Nn3nc(C(C)CNC(=O)CCCOc4ccc(OC)cc4)nc32)c(C)c1.CCN(CCC#N)c1ccc(/N=C2\C(C)=Nn3nc(C(C)CNC(=O)CCCOc4ccc(OC)cc4)nc32)cc1.COc1ccc(OCCN(CCC#N)c2ccc(/N=C3\C(C)=Nn4nc(-c5cc(Cl)cc(Cl)c5)nc43)cc2)cc1.COc1ccc(OCCN(CCC#N)c2ccc(/N=C3\C(C)=Nn4nc(C(C)CN5C(=O)c6ccccc6C5=O)nc43)cc2)cc1
• InChI: InChI=1S/C34H32N8O4.C30H36N8O3.C30H39N7O3.C29H25Cl2N7O2/c1-22(21-41-33(43)28-7-4-5-8-29(28)34(41)44)31-37-32-30(23(2)38-42(32)39-31)36-24-9-11-25(12-10-24)40(18-6-17-35)19-20-46-27-15-13-26(45-3)14-16-27;1-5-37(18-7-17-31)24-11-9-23(10-12-24)33-28-22(3)35-38-30(28)34-29(36-38)21(2)20-32-27(39)8-6-19-41-26-15-13-25(40-4)14-16-26;1-7-36(8-2)23-11-16-26(20(3)18-23)32-28-22(5)34-37-30(28)33-29(35-37)21(4)19-31-27(38)10-9-17-40-25-14-12-24(39-6)13-15-25;1-19-27(29-34-28(36-38(29)35-19)20-16-21(30)18-22(31)17-20)33-23-4-6-24(7-5-23)37(13-3-12-32)14-15-40-26-10-8-25(39-2)9-11-26/h4-5,7-16,22H,6,18-21H2,1-3H3;9-16,21H,5-8,18-20H2,1-4H3,(H,32,39);11-16,18,21H,7-10,17,19H2,1-6H3,(H,31,38);4-11,16-18H,3,13-15H2,1-2H3/b36-30+;33-28+;32-28+;33-27+
• InChIKey: QVCAGFLNBKFXOL-GCWSAZAWSA-N
• XLogP: 20.60
• TPSA: 475.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 49
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2293.51
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?

The IUPAC name of N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile (CID 90745749) is N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile.

What is the SMILES notation for N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?

The canonical SMILES for N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile is CCN(CC)c1ccc(/N=C2\C(C)=Nn3nc(C(C)CNC(=O)CCCOc4ccc(OC)cc4)nc32)c(C)c1.CCN(CCC#N)c1ccc(/N=C2\C(C)=Nn3nc(C(C)CNC(=O)CCCOc4ccc(OC)cc4)nc32)cc1.COc1ccc(OCCN(CCC#N)c2ccc(/N=C3\C(C)=Nn4nc(-c5cc(Cl)cc(Cl)c5)nc43)cc2)cc1.COc1ccc(OCCN(CCC#N)c2ccc(/N=C3\C(C)=Nn4nc(C(C)CN5C(=O)c6ccccc6C5=O)nc43)cc2)cc1.

What is the InChIKey of N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?

The InChIKey is QVCAGFLNBKFXOL-GCWSAZAWSA-N. The full InChI is InChI=1S/C34H32N8O4.C30H36N8O3.C30H39N7O3.C29H25Cl2N7O2/c1-22(21-41-33(43)28-7-4-5-8-29(28)34(41)44)31-37-32-30(23(2)38-42(32)39-31)36-24-9-11-25(12-10-24)40(18-6-17-35)19-20-46-27-15-13-26(45-3)14-16-27;1-5-37(18-7-17-31)24-11-9-23(10-12-24)33-28-22(3)35-38-30(28)34-29(36-38)21(2)20-32-27(39)8-6-19-41-26-15-13-25(40-4)14-16-26;1-7-36(8-2)23-11-16-26(20(3)18-23)32-28-22(5)34-37-30(28)33-29(35-37)21(4)19-31-27(38)10-9-17-40-25-14-12-24(39-6)13-15-25;1-19-27(29-34-28(36-38(29)35-19)20-16-21(30)18-22(31)17-20)33-23-4-6-24(7-5-23)37(13-3-12-32)14-15-40-26-10-8-25(39-2)9-11-26/h4-5,7-16,22H,6,18-21H2,1-3H3;9-16,21H,5-8,18-20H2,1-4H3,(H,32,39);11-16,18,21H,7-10,17,19H2,1-6H3,(H,31,38);4-11,16-18H,3,13-15H2,1-2H3/b36-30+;33-28+;32-28+;33-27+.

What are the key properties of N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile?

N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile has a molecular weight of 2293.51 g/mol, XLogP of 20.60, 49 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[4-[2-cyanoethyl(ethyl)amino]phenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-(3,5-dichlorophenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile;N-[2-[7-[4-(diethylamino)-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]-4-(4-methoxyphenoxy)butanamide;3-[4-[[2-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile is sourced from PubChem (CID 90745749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).