5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide

C88H98ClFN20O9 — CID 161102503

About 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide

5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 161102503) has the molecular formula C88H98ClFN20O9 and a molecular weight of 1634.33 g/mol. Its IUPAC name is 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 161102503
• Molecular Formula: C88H98ClFN20O9
• Molecular Weight: 1634.33 g/mol
• Exact Mass: 1632.75
• IUPAC Name: 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide
• SMILES: CC(=O)Nc1cccc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)c1.Cc1cc(CNc2n[nH]c(Cc3ccc(F)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C)CC4)c(Cl)c3)c2C(N)=O)cc(C)c1O.[C-]#[N+]c1cccc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)c1
• InChI: InChI=1S/C25H31ClN6O2.C22H25N5O3.C21H21N5O2.C20H21FN4O2/c1-15-10-18(11-16(2)23(15)33)14-28-25-22(24(27)34)20(29-30-25)13-17-4-5-21(19(26)12-17)32-8-6-31(3)7-9-32;1-12-7-16(8-13(2)20(12)29)11-24-22-19(21(23)30)18(26-27-22)10-15-5-4-6-17(9-15)25-14(3)28;1-12-7-15(8-13(2)19(12)27)11-24-21-18(20(22)28)17(25-26-21)10-14-5-4-6-16(9-14)23-3;1-11-7-14(8-12(2)18(11)26)10-23-20-17(19(22)27)16(24-25-20)9-13-3-5-15(21)6-4-13/h4-5,10-12,33H,6-9,13-14H2,1-3H3,(H2,27,34)(H2,28,29,30);4-9,29H,10-11H2,1-3H3,(H2,23,30)(H,25,28)(H2,24,26,27);4-9,27H,10-11H2,1-2H3,(H2,22,28)(H2,24,25,26);3-8,26H,9-10H2,1-2H3,(H2,22,27)(H2,23,24,25)
• InChIKey: UIPRMIDDIGGXGF-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 456.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1634.33
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide (CID 161102503) is 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide is CC(=O)Nc1cccc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)c1.Cc1cc(CNc2n[nH]c(Cc3ccc(F)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C)CC4)c(Cl)c3)c2C(N)=O)cc(C)c1O.[C-]#[N+]c1cccc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)c1.

What is the InChIKey of 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide?

The InChIKey is UIPRMIDDIGGXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2.C22H25N5O3.C21H21N5O2.C20H21FN4O2/c1-15-10-18(11-16(2)23(15)33)14-28-25-22(24(27)34)20(29-30-25)13-17-4-5-21(19(26)12-17)32-8-6-31(3)7-9-32;1-12-7-16(8-13(2)20(12)29)11-24-22-19(21(23)30)18(26-27-22)10-15-5-4-6-17(9-15)25-14(3)28;1-12-7-15(8-13(2)19(12)27)11-24-21-18(20(22)28)17(25-26-21)10-14-5-4-6-16(9-14)23-3;1-11-7-14(8-12(2)18(11)26)10-23-20-17(19(22)27)16(24-25-20)9-13-3-5-15(21)6-4-13/h4-5,10-12,33H,6-9,13-14H2,1-3H3,(H2,27,34)(H2,28,29,30);4-9,29H,10-11H2,1-3H3,(H2,23,30)(H,25,28)(H2,24,26,27);4-9,27H,10-11H2,1-2H3,(H2,22,28)(H2,24,25,26);3-8,26H,9-10H2,1-2H3,(H2,22,27)(H2,23,24,25).

What are the key properties of 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide?

5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 1634.33 g/mol, XLogP of 13.19, 26 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-acetamidophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;5-[(4-fluorophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(3-isocyanophenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 161102503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).