2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane

C25H43N3O2 — CID 142613047

About 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane

2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane (PubChem CID 142613047) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane.

Molecular Properties

• Compound Name: 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane
• PubChem CID: 142613047
• Molecular Formula: C25H43N3O2
• Molecular Weight: 417.64 g/mol
• Exact Mass: 417.34
• IUPAC Name: 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane
• SMILES: CC(=CO)c1cnn2c(C)cc(C)nc12.CCCC1CCCCC1.CCCCCO
• InChI: InChI=1S/C11H13N3O.C9H18.C5H12O/c1-7(6-15)10-5-12-14-9(3)4-8(2)13-11(10)14;1-2-6-9-7-4-3-5-8-9;1-2-3-4-5-6/h4-6,15H,1-3H3;9H,2-8H2,1H3;6H,2-5H2,1H3
• InChIKey: YGSZYMMFUPVAOW-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 70.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.64
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?

The IUPAC name of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane (CID 142613047) is 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane.

What is the SMILES notation for 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?

The canonical SMILES for 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane is CC(=CO)c1cnn2c(C)cc(C)nc12.CCCC1CCCCC1.CCCCCO.

What is the InChIKey of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?

The InChIKey is YGSZYMMFUPVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C9H18.C5H12O/c1-7(6-15)10-5-12-14-9(3)4-8(2)13-11(10)14;1-2-6-9-7-4-3-5-8-9;1-2-3-4-5-6/h4-6,15H,1-3H3;9H,2-8H2,1H3;6H,2-5H2,1H3.

What are the key properties of 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane?

2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane has a molecular weight of 417.64 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)prop-1-en-1-ol;pentan-1-ol;propylcyclohexane is sourced from PubChem (CID 142613047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).