5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid

C16H14F3N3O2 — CID 171321151

IUPAC5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1-c1cccc2ncccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N3.C2HF3O2/c1-9-14(10(2)17-16-9)12-5-3-7-13-11(12)6-4-8-15-13;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,16,17);(H,6,7)
InChIKeyIENUCZPXIQJUQT-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.88
Rot. Bonds1

About 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid

5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid (PubChem CID 171321151) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid
PubChem CID171321151
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1-c1cccc2ncccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N3.C2HF3O2/c1-9-14(10(2)17-16-9)12-5-3-7-13-11(12)6-4-8-15-13;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,16,17);(H,6,7)
InChIKeyIENUCZPXIQJUQT-UHFFFAOYSA-N
XLogP3.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid (CID 171321151) is 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid is Cc1n[nH]c(C)c1-c1cccc2ncccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid?
The InChIKey is IENUCZPXIQJUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.C2HF3O2/c1-9-14(10(2)17-16-9)12-5-3-7-13-11(12)6-4-8-15-13;3-2(4,5)1(6)7/h3-8H,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid?
5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid has a molecular weight of 337.30 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171321151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).