5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide

C98H117N23O8S — CID 158565686

About 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide

5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 158565686) has the molecular formula C98H117N23O8S and a molecular weight of 1777.23 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 158565686
• Molecular Formula: C98H117N23O8S
• Molecular Weight: 1777.23 g/mol
• Exact Mass: 1775.92
• IUPAC Name: 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(Cc3ccc(CN4CCCCC4)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCSCC4)cc3)c2C(N)=O)cc(C)c1O
• InChI: InChI=1S/C28H32N8O2.C26H33N5O2.C24H29N5O2S.C20H23N5O2/c1-18-14-21(15-19(2)25(18)37)17-32-27-24(26(29)38)23(33-34-27)16-20-4-6-22(7-5-20)35-10-12-36(13-11-35)28-30-8-3-9-31-28;1-17-12-21(13-18(2)24(17)32)15-28-26-23(25(27)33)22(29-30-26)14-19-6-8-20(9-7-19)16-31-10-4-3-5-11-31;1-15-11-18(12-16(2)22(15)30)14-26-24-21(23(25)31)20(27-28-24)13-17-3-5-19(6-4-17)29-7-9-32-10-8-29;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/h3-9,14-15,37H,10-13,16-17H2,1-2H3,(H2,29,38)(H2,32,33,34);6-9,12-13,32H,3-5,10-11,14-16H2,1-2H3,(H2,27,33)(H2,28,29,30);3-6,11-12,30H,7-10,13-14H2,1-2H3,(H2,25,31)(H2,26,27,28);3-8,26H,9-10,21H2,1-2H3,(H2,22,27)(H2,23,24,25)
• InChIKey: HRLDPCNTMDDLEV-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 480.88 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1777.23
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide (CID 158565686) is 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(CN4CCCCC4)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(c5ncccn5)CC4)cc3)c2C(N)=O)cc(C)c1O.Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCSCC4)cc3)c2C(N)=O)cc(C)c1O.

What is the InChIKey of 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?

The InChIKey is HRLDPCNTMDDLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2.C26H33N5O2.C24H29N5O2S.C20H23N5O2/c1-18-14-21(15-19(2)25(18)37)17-32-27-24(26(29)38)23(33-34-27)16-20-4-6-22(7-5-20)35-10-12-36(13-11-35)28-30-8-3-9-31-28;1-17-12-21(13-18(2)24(17)32)15-28-26-23(25(27)33)22(29-30-26)14-19-6-8-20(9-7-19)16-31-10-4-3-5-11-31;1-15-11-18(12-16(2)22(15)30)14-26-24-21(23(25)31)20(27-28-24)13-17-3-5-19(6-4-17)29-7-9-32-10-8-29;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/h3-9,14-15,37H,10-13,16-17H2,1-2H3,(H2,29,38)(H2,32,33,34);6-9,12-13,32H,3-5,10-11,14-16H2,1-2H3,(H2,27,33)(H2,28,29,30);3-6,11-12,30H,7-10,13-14H2,1-2H3,(H2,25,31)(H2,26,27,28);3-8,26H,9-10,21H2,1-2H3,(H2,22,27)(H2,23,24,25).

What are the key properties of 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?

5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 1777.23 g/mol, XLogP of 13.37, 29 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-aminophenyl)methyl]-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-thiomorpholin-4-ylphenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158565686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).