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

C134H104Cl3N29O3 — CID 158640784

IUPAC5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)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
InChIInChI=1S/C22H16N4.C19H15ClN4O.C19H15ClN4.C19H15N5O2.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;1-25-16-7-5-13(6-8-16)12-22-19-17(11-21)18(23-24-19)10-14-3-2-4-15(20)9-14;1-13-5-7-14(8-6-13)12-22-19-17(11-21)18(23-24-19)10-15-3-2-4-16(20)9-15;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;1-14-7-9-16(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);2-9,12H,10H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24);2-8,10,12H,9H2,1H3,(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+;2*22-12+;21-12+;21-13+;21-12+;20-13+
InChIKeyIAIVUNMLTGCGEK-OIZSMEKHSA-N
MW2274.86 g/mol
LogP29.31
Rot. Bonds30

About 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 158640784) has the molecular formula C134H104Cl3N29O3 and a molecular weight of 2274.86 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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID158640784
Molecular FormulaC134H104Cl3N29O3
Molecular Weight2274.86 g/mol
Exact Mass2271.79
IUPAC Name5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)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
InChIInChI=1S/C22H16N4.C19H15ClN4O.C19H15ClN4.C19H15N5O2.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;1-25-16-7-5-13(6-8-16)12-22-19-17(11-21)18(23-24-19)10-14-3-2-4-15(20)9-14;1-13-5-7-14(8-6-13)12-22-19-17(11-21)18(23-24-19)10-15-3-2-4-16(20)9-15;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;1-14-7-9-16(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);2-9,12H,10H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24);2-8,10,12H,9H2,1H3,(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+;2*22-12+;21-12+;21-13+;21-12+;20-13+
InChIKeyIAIVUNMLTGCGEK-OIZSMEKHSA-N
XLogP29.31
TPSA506.18 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002274.86
LogP ≤ 529.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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

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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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 158640784) is 5-benzyl-3-(benzylideneamino)-1H-pyrazole-4-carbonitrile;3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is COc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is IAIVUNMLTGCGEK-OIZSMEKHSA-N. The full InChI is InChI=1S/C22H16N4.C19H15ClN4O.C19H15ClN4.C19H15N5O2.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;1-25-16-7-5-13(6-8-16)12-22-19-17(11-21)18(23-24-19)10-14-3-2-4-15(20)9-14;1-13-5-7-14(8-6-13)12-22-19-17(11-21)18(23-24-19)10-15-3-2-4-16(20)9-15;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;1-14-7-9-16(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);2-9,12H,10H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24);2-8,10,12H,9H2,1H3,(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+;2*22-12+;21-12+;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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 2274.86 g/mol, XLogP of 29.31, 30 rotatable bonds, 7 hydrogen bond donors, and 24 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-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-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 158640784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).