3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)

C118H102ClN25O9 — CID 162044765

IUPAC3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)
SMILESCOc1ccc(/C=N/c2n[nH]c(Cc3ccc(OC)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)c([N+](=O)[O-])c3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccccc3)c2C#N)cc1.Cc1ccc(O)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c1
InChIInChI=1S/C20H17N5O3.C20H18N4O2.2C20H18N4O.C19H15ClN4O.C19H16N4O/c1-13-3-4-15(10-19(13)25(26)27)12-22-20-17(11-21)18(23-24-20)9-14-5-7-16(28-2)8-6-14;1-25-16-7-3-14(4-8-16)11-19-18(12-21)20(24-23-19)22-13-15-5-9-17(26-2)10-6-15;2*1-14-3-5-16(6-4-14)13-22-20-18(12-21)19(23-24-20)11-15-7-9-17(25-2)10-8-15;1-12-5-6-18(25)14(7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;1-24-16-9-7-14(8-10-16)11-18-17(12-20)19(23-22-18)21-13-15-5-3-2-4-6-15/h3-8,10,12H,9H2,1-2H3,(H,23,24);3-10,13H,11H2,1-2H3,(H,23,24);2*3-10,13H,11H2,1-2H3,(H,23,24);2-8,11,25H,9H2,1H3,(H,23,24);2-10,13H,11H2,1H3,(H,22,23)/b22-12+;3*22-13+;22-11+;21-13+
InChIKeyYXSYODUKZGXOEJ-UUIOJBRCSA-N
MW2049.73 g/mol
LogP23.29
Rot. Bonds31

About 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)

3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) (PubChem CID 162044765) has the molecular formula C118H102ClN25O9 and a molecular weight of 2049.73 g/mol. Its IUPAC name is 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile).

Molecular Properties

Compound Name3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)
PubChem CID162044765
Molecular FormulaC118H102ClN25O9
Molecular Weight2049.73 g/mol
Exact Mass2047.80
IUPAC Name3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)
SMILESCOc1ccc(/C=N/c2n[nH]c(Cc3ccc(OC)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)c([N+](=O)[O-])c3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccccc3)c2C#N)cc1.Cc1ccc(O)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c1
InChIInChI=1S/C20H17N5O3.C20H18N4O2.2C20H18N4O.C19H15ClN4O.C19H16N4O/c1-13-3-4-15(10-19(13)25(26)27)12-22-20-17(11-21)18(23-24-20)9-14-5-7-16(28-2)8-6-14;1-25-16-7-3-14(4-8-16)11-19-18(12-21)20(24-23-19)22-13-15-5-9-17(26-2)10-6-15;2*1-14-3-5-16(6-4-14)13-22-20-18(12-21)19(23-24-20)11-15-7-9-17(25-2)10-8-15;1-12-5-6-18(25)14(7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;1-24-16-9-7-14(8-10-16)11-18-17(12-20)19(23-22-18)21-13-15-5-3-2-4-6-15/h3-8,10,12H,9H2,1-2H3,(H,23,24);3-10,13H,11H2,1-2H3,(H,23,24);2*3-10,13H,11H2,1-2H3,(H,23,24);2-8,11,25H,9H2,1H3,(H,23,24);2-10,13H,11H2,1H3,(H,22,23)/b22-12+;3*22-13+;22-11+;21-13+
InChIKeyYXSYODUKZGXOEJ-UUIOJBRCSA-N
XLogP23.29
TPSA507.73 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds31
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002049.73
LogP ≤ 523.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)?
The IUPAC name of 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) (CID 162044765) is 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile).
What is the SMILES notation for 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)?
The canonical SMILES for 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) is COc1ccc(/C=N/c2n[nH]c(Cc3ccc(OC)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)c([N+](=O)[O-])c3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccc(C)cc3)c2C#N)cc1.COc1ccc(Cc2[nH]nc(/N=C/c3ccccc3)c2C#N)cc1.Cc1ccc(O)c(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c1.
What is the InChIKey of 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)?
The InChIKey is YXSYODUKZGXOEJ-UUIOJBRCSA-N. The full InChI is InChI=1S/C20H17N5O3.C20H18N4O2.2C20H18N4O.C19H15ClN4O.C19H16N4O/c1-13-3-4-15(10-19(13)25(26)27)12-22-20-17(11-21)18(23-24-20)9-14-5-7-16(28-2)8-6-14;1-25-16-7-3-14(4-8-16)11-19-18(12-21)20(24-23-19)22-13-15-5-9-17(26-2)10-6-15;2*1-14-3-5-16(6-4-14)13-22-20-18(12-21)19(23-24-20)11-15-7-9-17(25-2)10-8-15;1-12-5-6-18(25)14(7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;1-24-16-9-7-14(8-10-16)11-18-17(12-20)19(23-22-18)21-13-15-5-3-2-4-6-15/h3-8,10,12H,9H2,1-2H3,(H,23,24);3-10,13H,11H2,1-2H3,(H,23,24);2*3-10,13H,11H2,1-2H3,(H,23,24);2-8,11,25H,9H2,1H3,(H,23,24);2-10,13H,11H2,1H3,(H,22,23)/b22-12+;3*22-13+;22-11+;21-13+.
What are the key properties of 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile)?
3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) has a molecular weight of 2049.73 g/mol, XLogP of 23.29, 31 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;bis(5-[(4-methoxyphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile) is sourced from PubChem (CID 162044765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).