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

C31H42N6O2 — CID 146948863

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 146948863) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 146948863
• Molecular Formula: C31H42N6O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.34
• IUPAC Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(N5CCC(C)CC5)CC4)cc3)c2C(N)=O)cc(C)c1O
• InChI: InChI=1S/C31H42N6O2/c1-20-8-12-36(13-9-20)26-10-14-37(15-11-26)25-6-4-23(5-7-25)18-27-28(30(32)39)31(35-34-27)33-19-24-16-21(2)29(38)22(3)17-24/h4-7,16-17,20,26,38H,8-15,18-19H2,1-3H3,(H2,32,39)(H2,33,34,35)
• InChIKey: AIIICYGGVUECLB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 110.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 146948863) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide.

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

The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(N5CCC(C)CC5)CC4)cc3)c2C(N)=O)cc(C)c1O.

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

The InChIKey is AIIICYGGVUECLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-20-8-12-36(13-9-20)26-10-14-37(15-11-26)25-6-4-23(5-7-25)18-27-28(30(32)39)31(35-34-27)33-19-24-16-21(2)29(38)22(3)17-24/h4-7,16-17,20,26,38H,8-15,18-19H2,1-3H3,(H2,32,39)(H2,33,34,35).

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 530.72 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146948863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).