3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile

C17H17ClFN3O — CID 139329567

IUPAC3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile
SMILESCc1ccc(CC(O)(Cn2cncc2C#N)C2(Cl)CC2)c(F)c1
InChIInChI=1S/C17H17ClFN3O/c1-12-2-3-13(15(19)6-12)7-17(23,16(18)4-5-16)10-22-11-21-9-14(22)8-20/h2-3,6,9,11,23H,4-5,7,10H2,1H3
InChIKeyVKQDDKSDRUQMJR-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.95
Rot. Bonds5

About 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile

3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile (PubChem CID 139329567) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile
PubChem CID139329567
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile
SMILESCc1ccc(CC(O)(Cn2cncc2C#N)C2(Cl)CC2)c(F)c1
InChIInChI=1S/C17H17ClFN3O/c1-12-2-3-13(15(19)6-12)7-17(23,16(18)4-5-16)10-22-11-21-9-14(22)8-20/h2-3,6,9,11,23H,4-5,7,10H2,1H3
InChIKeyVKQDDKSDRUQMJR-UHFFFAOYSA-N
XLogP2.95
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile?
The IUPAC name of 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile (CID 139329567) is 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile.
What is the SMILES notation for 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile?
The canonical SMILES for 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile is Cc1ccc(CC(O)(Cn2cncc2C#N)C2(Cl)CC2)c(F)c1.
What is the InChIKey of 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile?
The InChIKey is VKQDDKSDRUQMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c1-12-2-3-13(15(19)6-12)7-17(23,16(18)4-5-16)10-22-11-21-9-14(22)8-20/h2-3,6,9,11,23H,4-5,7,10H2,1H3.
What are the key properties of 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile?
3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile has a molecular weight of 333.79 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chlorocyclopropyl)-3-(2-fluoro-4-methylphenyl)-2-hydroxypropyl]imidazole-4-carbonitrile is sourced from PubChem (CID 139329567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).