4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol

C15H22FN3O2 — CID 90713228

IUPAC4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol
SMILESCCCCCc1c(F)c(O)c(O)n1CCCn1ccnc1
InChIInChI=1S/C15H22FN3O2/c1-2-3-4-6-12-13(16)14(20)15(21)19(12)9-5-8-18-10-7-17-11-18/h7,10-11,20-21H,2-6,8-9H2,1H3
InChIKeyQUZBMXFXILDTNO-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.06
Rot. Bonds8

About 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol

4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol (PubChem CID 90713228) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol.

Molecular Properties

Compound Name4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol
PubChem CID90713228
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol
SMILESCCCCCc1c(F)c(O)c(O)n1CCCn1ccnc1
InChIInChI=1S/C15H22FN3O2/c1-2-3-4-6-12-13(16)14(20)15(21)19(12)9-5-8-18-10-7-17-11-18/h7,10-11,20-21H,2-6,8-9H2,1H3
InChIKeyQUZBMXFXILDTNO-UHFFFAOYSA-N
XLogP3.06
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol?
The IUPAC name of 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol (CID 90713228) is 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol.
What is the SMILES notation for 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol?
The canonical SMILES for 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol is CCCCCc1c(F)c(O)c(O)n1CCCn1ccnc1.
What is the InChIKey of 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol?
The InChIKey is QUZBMXFXILDTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-2-3-4-6-12-13(16)14(20)15(21)19(12)9-5-8-18-10-7-17-11-18/h7,10-11,20-21H,2-6,8-9H2,1H3.
What are the key properties of 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol?
4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol has a molecular weight of 295.36 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(3-imidazol-1-ylpropyl)-5-pentylpyrrole-2,3-diol is sourced from PubChem (CID 90713228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).