methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate

C15H19F3N4O3 — CID 17479182

IUPACmethyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
SMILESCOC(=O)C(Cn1nc(C)cc1C)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c1-9-7-10(2)22(20-9)8-11(12(23)25-4)14(24,15(16,17)18)13-19-5-6-21(13)3/h5-7,11,24H,8H2,1-4H3
InChIKeyACPFDKQXXMQEQE-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.47
Rot. Bonds5

About methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate

methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate (PubChem CID 17479182) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
PubChem CID17479182
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Namemethyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
SMILESCOC(=O)C(Cn1nc(C)cc1C)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c1-9-7-10(2)22(20-9)8-11(12(23)25-4)14(24,15(16,17)18)13-19-5-6-21(13)3/h5-7,11,24H,8H2,1-4H3
InChIKeyACPFDKQXXMQEQE-UHFFFAOYSA-N
XLogP1.47
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate 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 methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate?
The IUPAC name of methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate (CID 17479182) is methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate?
The canonical SMILES for methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate is COC(=O)C(Cn1nc(C)cc1C)C(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate?
The InChIKey is ACPFDKQXXMQEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c1-9-7-10(2)22(20-9)8-11(12(23)25-4)14(24,15(16,17)18)13-19-5-6-21(13)3/h5-7,11,24H,8H2,1-4H3.
What are the key properties of methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate?
methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate has a molecular weight of 360.34 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate is sourced from PubChem (CID 17479182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).