acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol

C24H34N2O4 — CID 142218821

About acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol

acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol (PubChem CID 142218821) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol.

Molecular Properties

• Compound Name: acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol
• PubChem CID: 142218821
• Molecular Formula: C24H34N2O4
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.25
• IUPAC Name: acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol
• SMILES: C#C.C#C.CO.Cc1ccc(Cc2c(O[C@H]3C[C@@H](O)C[C@@H](CO)C3)n[nH]c2C)cc1
• InChI: InChI=1S/C19H26N2O3.2C2H2.CH4O/c1-12-3-5-14(6-4-12)9-18-13(2)20-21-19(18)24-17-8-15(11-22)7-16(23)10-17;3*1-2/h3-6,15-17,22-23H,7-11H2,1-2H3,(H,20,21);2*1-2H;2H,1H3/t15-,16+,17-;;;/m1.../s1
• InChIKey: GYBNOCVZDIVGCJ-ZHEHKOCPSA-N
• XLogP: 2.63
• TPSA: 98.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol?

The IUPAC name of acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol (CID 142218821) is acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol.

What is the SMILES notation for acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol?

The canonical SMILES for acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol is C#C.C#C.CO.Cc1ccc(Cc2c(O[C@H]3C[C@@H](O)C[C@@H](CO)C3)n[nH]c2C)cc1.

What is the InChIKey of acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol?

The InChIKey is GYBNOCVZDIVGCJ-ZHEHKOCPSA-N. The full InChI is InChI=1S/C19H26N2O3.2C2H2.CH4O/c1-12-3-5-14(6-4-12)9-18-13(2)20-21-19(18)24-17-8-15(11-22)7-16(23)10-17;3*1-2/h3-6,15-17,22-23H,7-11H2,1-2H3,(H,20,21);2*1-2H;2H,1H3/t15-,16+,17-;;;/m1.../s1.

What are the key properties of acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol?

acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol has a molecular weight of 414.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(1S,3R,5R)-3-(hydroxymethyl)-5-[[5-methyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl]oxy]cyclohexan-1-ol;methanol is sourced from PubChem (CID 142218821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).