5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

C115H90ClN25O3 — CID 159304515

About 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (PubChem CID 159304515) has the molecular formula C115H90ClN25O3 and a molecular weight of 1905.61 g/mol. Its IUPAC name is 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
• PubChem CID: 159304515
• Molecular Formula: C115H90ClN25O3
• Molecular Weight: 1905.61 g/mol
• Exact Mass: 1903.73
• IUPAC Name: 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
• SMILES: COc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1[N+](=O)[O-].N#Cc1c(/N=C/c2cccc3ccccc23)n[nH]c1Cc1ccccc1.N#Cc1c(/N=C/c2ccccc2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(/N=C/c2ccccc2)n[nH]c1Cc1ccccc1
• InChI: InChI=1S/C22H16N4.C19H15N5O2.C19H16N4O.C19H16N4.C18H13ClN4.C18H14N4/c23-14-20-21(13-16-7-2-1-3-8-16)25-26-22(20)24-15-18-11-6-10-17-9-4-5-12-19(17)18;1-13-7-8-15(10-18(13)24(25)26)12-21-19-16(11-20)17(22-23-19)9-14-5-3-2-4-6-14;1-24-16-9-7-15(8-10-16)13-21-19-17(12-20)18(22-23-19)11-14-5-3-2-4-6-14;1-14-7-9-16(10-8-14)13-21-19-17(12-20)18(22-23-19)11-15-5-3-2-4-6-15;19-15-8-4-7-14(9-15)10-17-16(11-20)18(23-22-17)21-12-13-5-2-1-3-6-13;19-12-16-17(11-14-7-3-1-4-8-14)21-22-18(16)20-13-15-9-5-2-6-10-15/h1-12,15H,13H2,(H,25,26);2-8,10,12H,9H2,1H3,(H,22,23);2-10,13H,11H2,1H3,(H,22,23);2-10,13H,11H2,1H3,(H,22,23);1-9,12H,10H2,(H,22,23);1-10,13H,11H2,(H,21,22)/b24-15+;21-12+;2*21-13+;21-12+;20-13+
• InChIKey: LBTCKKOIVAZJCM-ZFGJRGMGSA-N
• XLogP: 24.08
• TPSA: 441.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.61
LogP ≤ 5	24.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

The IUPAC name of 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (CID 159304515) is 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is COc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1[N+](=O)[O-].N#Cc1c(/N=C/c2cccc3ccccc23)n[nH]c1Cc1ccccc1.N#Cc1c(/N=C/c2ccccc2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(/N=C/c2ccccc2)n[nH]c1Cc1ccccc1.

What is the InChIKey of 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

The InChIKey is LBTCKKOIVAZJCM-ZFGJRGMGSA-N. The full InChI is InChI=1S/C22H16N4.C19H15N5O2.C19H16N4O.C19H16N4.C18H13ClN4.C18H14N4/c23-14-20-21(13-16-7-2-1-3-8-16)25-26-22(20)24-15-18-11-6-10-17-9-4-5-12-19(17)18;1-13-7-8-15(10-18(13)24(25)26)12-21-19-16(11-20)17(22-23-19)9-14-5-3-2-4-6-14;1-24-16-9-7-15(8-10-16)13-21-19-17(12-20)18(22-23-19)11-14-5-3-2-4-6-14;1-14-7-9-16(10-8-14)13-21-19-17(12-20)18(22-23-19)11-15-5-3-2-4-6-15;19-15-8-4-7-14(9-15)10-17-16(11-20)18(23-22-17)21-12-13-5-2-1-3-6-13;19-12-16-17(11-14-7-3-1-4-8-14)21-22-18(16)20-13-15-9-5-2-6-10-15/h1-12,15H,13H2,(H,25,26);2-8,10,12H,9H2,1H3,(H,22,23);2-10,13H,11H2,1H3,(H,22,23);2-10,13H,11H2,1H3,(H,22,23);1-9,12H,10H2,(H,22,23);1-10,13H,11H2,(H,21,22)/b24-15+;21-12+;2*21-13+;21-12+;20-13+.

What are the key properties of 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?

5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 1905.61 g/mol, XLogP of 24.08, 26 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-benzyl-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 159304515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).