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

C27H30F3N7O2 — CID 66810624

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

2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one (PubChem CID 66810624) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one
• PubChem CID: 66810624
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one
• SMILES: Cc1ccc(-n2[nH]c(C)c(NC(c3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(F)(F)F)c2=O)cc1C
• InChI: InChI=1S/C27H30F3N7O2/c1-14-10-11-19(12-15(14)2)37-26(39)22(16(3)34-37)31-24(27(28,29)30)21-9-5-8-20(23(21)38)17-6-4-7-18(13-17)25-32-35-36-33-25/h5,8-12,17-18,24,31,34,38H,4,6-7,13H2,1-3H3,(H,32,33,35,36)
• InChIKey: QEJWFHOEYOIYAH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 124.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	5.47
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 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one?

The IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one (CID 66810624) is 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one.

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

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

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

The InChIKey is QEJWFHOEYOIYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-14-10-11-19(12-15(14)2)37-26(39)22(16(3)34-37)31-24(27(28,29)30)21-9-5-8-20(23(21)38)17-6-4-7-18(13-17)25-32-35-36-33-25/h5,8-12,17-18,24,31,34,38H,4,6-7,13H2,1-3H3,(H,32,33,35,36).

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

2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one has a molecular weight of 541.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,2-trifluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]ethyl]amino]-1H-pyrazol-3-one is sourced from PubChem (CID 66810624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).