4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one

C28H33F2N7O2 — CID 66810416

About 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one

4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 66810416) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
• PubChem CID: 66810416
• Molecular Formula: C28H33F2N7O2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
• SMILES: Cc1ccc(-n2[nH]c(C)c(NC(c3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(C)(F)F)c2=O)cc1C
• InChI: InChI=1S/C28H33F2N7O2/c1-15-11-12-20(13-16(15)2)37-27(39)23(17(3)34-37)31-25(28(4,29)30)22-10-6-9-21(24(22)38)18-7-5-8-19(14-18)26-32-35-36-33-26/h6,9-13,18-19,25,31,34,38H,5,7-8,14H2,1-4H3,(H,32,33,35,36)
• InChIKey: MEVPGVFHGNMHBX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 124.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one (CID 66810416) is 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(NC(c3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(C)(F)F)c2=O)cc1C.

What is the InChIKey of 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?

The InChIKey is MEVPGVFHGNMHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-15-11-12-20(13-16(15)2)37-27(39)23(17(3)34-37)31-25(28(4,29)30)22-10-6-9-21(24(22)38)18-7-5-8-19(14-18)26-32-35-36-33-26/h6,9-13,18-19,25,31,34,38H,5,7-8,14H2,1-4H3,(H,32,33,35,36).

What are the key properties of 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?

4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 537.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66810416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).