3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)

C133H118Cl7N29O13 — CID 158571084

About 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)

3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide) (PubChem CID 158571084) has the molecular formula C133H118Cl7N29O13 and a molecular weight of 2578.77 g/mol. Its IUPAC name is 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide).

Molecular Properties

• Compound Name: 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)
• PubChem CID: 158571084
• Molecular Formula: C133H118Cl7N29O13
• Molecular Weight: 2578.77 g/mol
• Exact Mass: 2573.73
• IUPAC Name: 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)
• SMILES: COc1cc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)ccc1C.COc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1.COc1cccc(O)c1/C=N/c1n[nH]c(Cc2ccccc2Cl)c1C(N)=O.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1[N+](=O)[O-].NC(=O)c1c(/N=C/c2ccccc2)n[nH]c1Cc1cccc(Cl)c1
• InChI: InChI=1S/C20H19ClN4O2.C19H16ClN5O3.C19H17ClN4O3.C19H17ClN4O2.2C19H17ClN4O.C18H15ClN4O/c1-12-6-7-14(10-17(12)27-2)11-23-20-18(19(22)26)16(24-25-20)9-13-4-3-5-15(21)8-13;1-11-5-6-13(9-16(11)25(27)28)10-22-19-17(18(21)26)15(23-24-19)8-12-3-2-4-14(20)7-12;1-27-16-8-4-7-15(25)12(16)10-22-19-17(18(21)26)14(23-24-19)9-11-5-2-3-6-13(11)20;1-26-15-7-5-12(6-8-15)11-22-19-17(18(21)25)16(23-24-19)10-13-3-2-4-14(20)9-13;2*1-12-5-7-13(8-6-12)11-22-19-17(18(21)25)16(23-24-19)10-14-3-2-4-15(20)9-14;19-14-8-4-7-13(9-14)10-15-16(17(20)24)18(23-22-15)21-11-12-5-2-1-3-6-12/h3-8,10-11H,9H2,1-2H3,(H2,22,26)(H,24,25);2-7,9-10H,8H2,1H3,(H2,21,26)(H,23,24);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);2-9,11H,10H2,1H3,(H2,21,25)(H,23,24);2*2-9,11H,10H2,1H3,(H2,21,25)(H,23,24);1-9,11H,10H2,(H2,20,24)(H,22,23)/b23-11+;2*22-10+;3*22-11+;21-11+
• InChIKey: HSBXIFYLEXEPFS-LJTWTAGHSA-N
• XLogP: 25.40
• TPSA: 679.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2578.77
LogP ≤ 5	25.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)?

The IUPAC name of 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide) (CID 158571084) is 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide).

What is the SMILES notation for 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)?

The canonical SMILES for 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide) is COc1cc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)ccc1C.COc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1.COc1cccc(O)c1/C=N/c1n[nH]c(Cc2ccccc2Cl)c1C(N)=O.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1[N+](=O)[O-].NC(=O)c1c(/N=C/c2ccccc2)n[nH]c1Cc1cccc(Cl)c1.

What is the InChIKey of 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)?

The InChIKey is HSBXIFYLEXEPFS-LJTWTAGHSA-N. The full InChI is InChI=1S/C20H19ClN4O2.C19H16ClN5O3.C19H17ClN4O3.C19H17ClN4O2.2C19H17ClN4O.C18H15ClN4O/c1-12-6-7-14(10-17(12)27-2)11-23-20-18(19(22)26)16(24-25-20)9-13-4-3-5-15(21)8-13;1-11-5-6-13(9-16(11)25(27)28)10-22-19-17(18(21)26)15(23-24-19)8-12-3-2-4-14(20)7-12;1-27-16-8-4-7-15(25)12(16)10-22-19-17(18(21)26)14(23-24-19)9-11-5-2-3-6-13(11)20;1-26-15-7-5-12(6-8-15)11-22-19-17(18(21)25)16(23-24-19)10-13-3-2-4-14(20)9-13;2*1-12-5-7-13(8-6-12)11-22-19-17(18(21)25)16(23-24-19)10-14-3-2-4-15(20)9-14;19-14-8-4-7-13(9-14)10-15-16(17(20)24)18(23-22-15)21-11-12-5-2-1-3-6-12/h3-8,10-11H,9H2,1-2H3,(H2,22,26)(H,24,25);2-7,9-10H,8H2,1H3,(H2,21,26)(H,23,24);2-8,10,25H,9H2,1H3,(H2,21,26)(H,23,24);2-9,11H,10H2,1H3,(H2,21,25)(H,23,24);2*2-9,11H,10H2,1H3,(H2,21,25)(H,23,24);1-9,11H,10H2,(H2,20,24)(H,22,23)/b23-11+;2*22-10+;3*22-11+;21-11+.

What are the key properties of 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide)?

3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide) has a molecular weight of 2578.77 g/mol, XLogP of 25.40, 39 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzylideneamino)-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(2-chlorophenyl)methyl]-3-[(2-hydroxy-6-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;bis(5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide) is sourced from PubChem (CID 158571084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).