(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol

C₁₀H₁₈N₂O₂ — CID 129418616

About (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol

(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol (PubChem CID 129418616) has the molecular formula C₁₀H₁₈N₂O₂ and a molecular weight of 198.27 g/mol. Its IUPAC name is (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol.

Molecular Properties

• Compound Name: (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol
• PubChem CID: 129418616
• Molecular Formula: C₁₀H₁₈N₂O₂
• Molecular Weight: 198.27 g/mol
• Exact Mass: 198.14
• IUPAC Name: (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol
• SMILES: CCCCn1ccc([C@@H](O)CCO)n1
• InChI: InChI=1S/C10H18N2O2/c1-2-3-6-12-7-4-9(11-12)10(14)5-8-13/h4,7,10,13-14H,2-3,5-6,8H2,1H3/t10-/m0/s1
• InChIKey: RQEXTXYAGWABII-JTQLQIEISA-N
• XLogP: 1.10
• TPSA: 58.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.27
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?

The IUPAC name of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol (CID 129418616) is (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol.

What is the SMILES notation for (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?

The canonical SMILES for (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol is CCCCn1ccc([C@@H](O)CCO)n1.

What is the InChIKey of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?

The InChIKey is RQEXTXYAGWABII-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-3-6-12-7-4-9(11-12)10(14)5-8-13/h4,7,10,13-14H,2-3,5-6,8H2,1H3/t10-/m0/s1.

What are the key properties of (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol?

(1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol has a molecular weight of 198.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(1-butylpyrazol-3-yl)propane-1,3-diol is sourced from PubChem (CID 129418616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129418616 — identifiers, structure, computed properties (public domain)

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