4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol

C13H16F3N3O2 — CID 90886584

IUPAC4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(CCCn2ccnc2)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-2-9-10(20)12(21)19(11(9)13(14,15)16)6-3-5-18-7-4-17-8-18/h4,7-8,20-21H,2-3,5-6H2,1H3
InChIKeyLTRUAMWAAVYERS-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.77
Rot. Bonds5

About 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol

4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol (PubChem CID 90886584) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol
PubChem CID90886584
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol
SMILESCCc1c(O)c(O)n(CCCn2ccnc2)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-2-9-10(20)12(21)19(11(9)13(14,15)16)6-3-5-18-7-4-17-8-18/h4,7-8,20-21H,2-3,5-6H2,1H3
InChIKeyLTRUAMWAAVYERS-UHFFFAOYSA-N
XLogP2.77
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol?
The IUPAC name of 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol (CID 90886584) is 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol.
What is the SMILES notation for 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol?
The canonical SMILES for 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol is CCc1c(O)c(O)n(CCCn2ccnc2)c1C(F)(F)F.
What is the InChIKey of 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol?
The InChIKey is LTRUAMWAAVYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-9-10(20)12(21)19(11(9)13(14,15)16)6-3-5-18-7-4-17-8-18/h4,7-8,20-21H,2-3,5-6H2,1H3.
What are the key properties of 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol?
4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol has a molecular weight of 303.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)pyrrole-2,3-diol is sourced from PubChem (CID 90886584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).