3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C27H36N6O2 — CID 147586739

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 147586739) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 147586739
• Molecular Formula: C27H36N6O2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.29
• IUPAC Name: 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide
• SMILES: Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1O
• InChI: InChI=1S/C27H36N6O2/c1-17(2)32-9-11-33(12-10-32)22-7-5-20(6-8-22)15-23-24(26(28)35)27(31-30-23)29-16-21-13-18(3)25(34)19(4)14-21/h5-8,13-14,17,34H,9-12,15-16H2,1-4H3,(H2,28,35)(H2,29,30,31)
• InChIKey: FXMFWFASZOABNE-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 110.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	3.56
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-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 147586739) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)cc3)c2C(N)=O)cc(C)c1O.

What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

The InChIKey is FXMFWFASZOABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-17(2)32-9-11-33(12-10-32)22-7-5-20(6-8-22)15-23-24(26(28)35)27(31-30-23)29-16-21-13-18(3)25(34)19(4)14-21/h5-8,13-14,17,34H,9-12,15-16H2,1-4H3,(H2,28,35)(H2,29,30,31).

What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide?

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 476.63 g/mol, XLogP of 3.56, 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-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 147586739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).