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

C12H14F3N3O2 — CID 91233946

IUPAC1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol
SMILESCc1c(O)c(O)n(CCCn2ccnc2)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c1-8-9(19)11(20)18(10(8)12(13,14)15)5-2-4-17-6-3-16-7-17/h3,6-7,19-20H,2,4-5H2,1H3
InChIKeyBHGOABVSMKCWQH-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.51
Rot. Bonds4

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

1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol (PubChem CID 91233946) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol
PubChem CID91233946
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol
SMILESCc1c(O)c(O)n(CCCn2ccnc2)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c1-8-9(19)11(20)18(10(8)12(13,14)15)5-2-4-17-6-3-16-7-17/h3,6-7,19-20H,2,4-5H2,1H3
InChIKeyBHGOABVSMKCWQH-UHFFFAOYSA-N
XLogP2.51
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol (CID 91233946) is 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol is Cc1c(O)c(O)n(CCCn2ccnc2)c1C(F)(F)F.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol?
The InChIKey is BHGOABVSMKCWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-8-9(19)11(20)18(10(8)12(13,14)15)5-2-4-17-6-3-16-7-17/h3,6-7,19-20H,2,4-5H2,1H3.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol?
1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol has a molecular weight of 289.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-4-methyl-5-(trifluoromethyl)pyrrole-2,3-diol is sourced from PubChem (CID 91233946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).