5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C15H16ClF3N6O3 — CID 166317229

IUPAC5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CCc1noc(Cn2ncc(Cl)c2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN6O.C2HF3O2/c1-9-11(14)7-16-20(9)8-13-17-12(18-21-13)3-5-19-6-4-15-10(19)2;3-2(4,5)1(6)7/h4,6-7H,3,5,8H2,1-2H3;(H,6,7)
InChIKeyUWMFRNYDZVWHSY-UHFFFAOYSA-N
MW420.78 g/mol
LogP2.66
Rot. Bonds5

About 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 166317229) has the molecular formula C15H16ClF3N6O3 and a molecular weight of 420.78 g/mol. Its IUPAC name is 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID166317229
Molecular FormulaC15H16ClF3N6O3
Molecular Weight420.78 g/mol
Exact Mass420.09
IUPAC Name5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CCc1noc(Cn2ncc(Cl)c2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN6O.C2HF3O2/c1-9-11(14)7-16-20(9)8-13-17-12(18-21-13)3-5-19-6-4-15-10(19)2;3-2(4,5)1(6)7/h4,6-7H,3,5,8H2,1-2H3;(H,6,7)
InChIKeyUWMFRNYDZVWHSY-UHFFFAOYSA-N
XLogP2.66
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 166317229) is 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1nccn1CCc1noc(Cn2ncc(Cl)c2C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is UWMFRNYDZVWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O.C2HF3O2/c1-9-11(14)7-16-20(9)8-13-17-12(18-21-13)3-5-19-6-4-15-10(19)2;3-2(4,5)1(6)7/h4,6-7H,3,5,8H2,1-2H3;(H,6,7).
What are the key properties of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 420.78 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-3-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166317229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).