5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

C50H56N20O8 — CID 159630266

IUPAC5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)c(C)nn2-c2ccc([N+](=O)[O-])cc2)c(C)c1C#N.Cc1nn(-c2ccccc2[N+](=O)[O-])c(/N=N/c2c(NC(C)CO)nc(NC(C)CO)c(C#N)c2C)c1C#N
InChIInChI=1S/C26H30N10O4.C24H26N10O4/c1-17-21(15-27)24(29-11-5-13-39-3)31-25(30-12-6-14-40-4)23(17)32-33-26-22(16-28)18(2)34-35(26)19-7-9-20(10-8-19)36(37)38;1-13(11-35)27-22-17(9-25)15(3)21(23(29-22)28-14(2)12-36)30-31-24-18(10-26)16(4)32-33(24)19-7-5-6-8-20(19)34(37)38/h7-10H,5-6,11-14H2,1-4H3,(H2,29,30,31);5-8,13-14,35-36H,11-12H2,1-4H3,(H2,27,28,29)/b33-32+;31-30+
InChIKeyMPAKWADEHUZOKR-LDIDZGJHSA-N
MW1065.13 g/mol
LogP8.38
Rot. Bonds24

About 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (PubChem CID 159630266) has the molecular formula C50H56N20O8 and a molecular weight of 1065.13 g/mol. Its IUPAC name is 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
PubChem CID159630266
Molecular FormulaC50H56N20O8
Molecular Weight1065.13 g/mol
Exact Mass1064.46
IUPAC Name5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)c(C)nn2-c2ccc([N+](=O)[O-])cc2)c(C)c1C#N.Cc1nn(-c2ccccc2[N+](=O)[O-])c(/N=N/c2c(NC(C)CO)nc(NC(C)CO)c(C#N)c2C)c1C#N
InChIInChI=1S/C26H30N10O4.C24H26N10O4/c1-17-21(15-27)24(29-11-5-13-39-3)31-25(30-12-6-14-40-4)23(17)32-33-26-22(16-28)18(2)34-35(26)19-7-9-20(10-8-19)36(37)38;1-13(11-35)27-22-17(9-25)15(3)21(23(29-22)28-14(2)12-36)30-31-24-18(10-26)16(4)32-33(24)19-7-5-6-8-20(19)34(37)38/h7-10H,5-6,11-14H2,1-4H3,(H2,29,30,31);5-8,13-14,35-36H,11-12H2,1-4H3,(H2,27,28,29)/b33-32+;31-30+
InChIKeyMPAKWADEHUZOKR-LDIDZGJHSA-N
XLogP8.38
TPSA399.34 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.13
LogP ≤ 58.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (CID 159630266) is 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is COCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)c(C)nn2-c2ccc([N+](=O)[O-])cc2)c(C)c1C#N.Cc1nn(-c2ccccc2[N+](=O)[O-])c(/N=N/c2c(NC(C)CO)nc(NC(C)CO)c(C#N)c2C)c1C#N.
What is the InChIKey of 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The InChIKey is MPAKWADEHUZOKR-LDIDZGJHSA-N. The full InChI is InChI=1S/C26H30N10O4.C24H26N10O4/c1-17-21(15-27)24(29-11-5-13-39-3)31-25(30-12-6-14-40-4)23(17)32-33-26-22(16-28)18(2)34-35(26)19-7-9-20(10-8-19)36(37)38;1-13(11-35)27-22-17(9-25)15(3)21(23(29-22)28-14(2)12-36)30-31-24-18(10-26)16(4)32-33(24)19-7-5-6-8-20(19)34(37)38/h7-10H,5-6,11-14H2,1-4H3,(H2,29,30,31);5-8,13-14,35-36H,11-12H2,1-4H3,(H2,27,28,29)/b33-32+;31-30+.
What are the key properties of 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile has a molecular weight of 1065.13 g/mol, XLogP of 8.38, 24 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyano-3-methyl-1-(2-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(1-hydroxypropan-2-ylamino)-4-methylpyridine-3-carbonitrile;5-[[4-cyano-3-methyl-1-(4-nitrophenyl)pyrazol-5-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 159630266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).