3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C76H85N15O7 — CID 159365806

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 159365806) has the molecular formula C76H85N15O7 and a molecular weight of 1320.61 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 159365806
• Molecular Formula: C76H85N15O7
• Molecular Weight: 1320.61 g/mol
• Exact Mass: 1319.68
• IUPAC Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C)CC4)cc3)c2C(N)=O)cc(C)c1O.Cc1ccc(C(=O)Nc2ccc(Cc3[nH]nc(NCc4cc(C)c(O)c(C)c4)c3C(N)=O)cc2)cc1.[C-]#[N+]Cc1ccc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)cc1
• InChI: InChI=1S/C28H29N5O3.C26H33N5O2.C22H23N5O2/c1-16-4-8-21(9-5-16)28(36)31-22-10-6-19(7-11-22)14-23-24(26(29)35)27(33-32-23)30-15-20-12-17(2)25(34)18(3)13-20;1-16-8-10-31(11-9-16)21-6-4-19(5-7-21)14-22-23(25(27)33)26(30-29-22)28-15-20-12-17(2)24(32)18(3)13-20;1-13-8-17(9-14(2)20(13)28)12-25-22-19(21(23)29)18(26-27-22)10-15-4-6-16(7-5-15)11-24-3/h4-13,34H,14-15H2,1-3H3,(H2,29,35)(H,31,36)(H2,30,32,33);4-7,12-13,16,32H,8-11,14-15H2,1-3H3,(H2,27,33)(H2,28,29,30);4-9,28H,10-12H2,1-2H3,(H2,23,29)(H2,25,26,27)
• InChIKey: LJCOOILTTLJEAB-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 348.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1320.61
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 159365806) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(C)CC4)cc3)c2C(N)=O)cc(C)c1O.Cc1ccc(C(=O)Nc2ccc(Cc3[nH]nc(NCc4cc(C)c(O)c(C)c4)c3C(N)=O)cc2)cc1.[C-]#[N+]Cc1ccc(Cc2[nH]nc(NCc3cc(C)c(O)c(C)c3)c2C(N)=O)cc1.

What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The InChIKey is LJCOOILTTLJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3.C26H33N5O2.C22H23N5O2/c1-16-4-8-21(9-5-16)28(36)31-22-10-6-19(7-11-22)14-23-24(26(29)35)27(33-32-23)30-15-20-12-17(2)25(34)18(3)13-20;1-16-8-10-31(11-9-16)21-6-4-19(5-7-21)14-22-23(25(27)33)26(30-29-22)28-15-20-12-17(2)24(32)18(3)13-20;1-13-8-17(9-14(2)20(13)28)12-25-22-19(21(23)29)18(26-27-22)10-15-4-6-16(7-5-15)11-24-3/h4-13,34H,14-15H2,1-3H3,(H2,29,35)(H,31,36)(H2,30,32,33);4-7,12-13,16,32H,8-11,14-15H2,1-3H3,(H2,27,33)(H2,28,29,30);4-9,28H,10-12H2,1-2H3,(H2,23,29)(H2,25,26,27).

What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 1320.61 g/mol, XLogP of 12.32, 22 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(isocyanomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-1H-pyrazole-4-carboxamide;3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 159365806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).