3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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)

C117H100ClN25O10 — CID 157095861

IUPAC3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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.N#Cc1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C20H17N5O3.C20H18N4O2.2C20H18N4O.C19H16N4O.C18H13ClN4O2/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;1-24-16-9-7-14(8-10-16)11-18-17(12-20)19(23-22-18)21-13-15-5-3-2-4-6-15;19-13-3-1-2-11(6-13)7-16-15(9-20)18(23-22-16)21-10-12-8-14(24)4-5-17(12)25/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);2-10,13H,11H2,1H3,(H,22,23);1-6,8,10,24-25H,7H2,(H,22,23)/b22-12+;3*22-13+;21-13+;21-10+
InChIKeyAFEXAITYRZNBDD-XHVYRHALSA-N
MW2051.70 g/mol
LogP22.69
Rot. Bonds31

About 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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-[(2,5-dihydroxyphenyl)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 157095861) has the molecular formula C117H100ClN25O10 and a molecular weight of 2051.70 g/mol. Its IUPAC name is 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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-[(2,5-dihydroxyphenyl)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 CID157095861
Molecular FormulaC117H100ClN25O10
Molecular Weight2051.70 g/mol
Exact Mass2049.78
IUPAC Name3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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.N#Cc1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C20H17N5O3.C20H18N4O2.2C20H18N4O.C19H16N4O.C18H13ClN4O2/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;1-24-16-9-7-14(8-10-16)11-18-17(12-20)19(23-22-18)21-13-15-5-3-2-4-6-15;19-13-3-1-2-11(6-13)7-16-15(9-20)18(23-22-16)21-10-12-8-14(24)4-5-17(12)25/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);2-10,13H,11H2,1H3,(H,22,23);1-6,8,10,24-25H,7H2,(H,22,23)/b22-12+;3*22-13+;21-13+;21-10+
InChIKeyAFEXAITYRZNBDD-XHVYRHALSA-N
XLogP22.69
TPSA527.96 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms153
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.70
LogP ≤ 522.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[(2,5-dihydroxyphenyl)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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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-[(2,5-dihydroxyphenyl)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 157095861) is 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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-[(2,5-dihydroxyphenyl)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-[(2,5-dihydroxyphenyl)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.N#Cc1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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 AFEXAITYRZNBDD-XHVYRHALSA-N. The full InChI is InChI=1S/C20H17N5O3.C20H18N4O2.2C20H18N4O.C19H16N4O.C18H13ClN4O2/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;1-24-16-9-7-14(8-10-16)11-18-17(12-20)19(23-22-18)21-13-15-5-3-2-4-6-15;19-13-3-1-2-11(6-13)7-16-15(9-20)18(23-22-16)21-10-12-8-14(24)4-5-17(12)25/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);2-10,13H,11H2,1H3,(H,22,23);1-6,8,10,24-25H,7H2,(H,22,23)/b22-12+;3*22-13+;21-13+;21-10+.
What are the key properties of 3-(benzylideneamino)-5-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)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-[(2,5-dihydroxyphenyl)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 2051.70 g/mol, XLogP of 22.69, 31 rotatable bonds, 8 hydrogen bond donors, and 28 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-[(2,5-dihydroxyphenyl)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 157095861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).