3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone

C16H14F3N3O — CID 166348949

IUPAC3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1cccc(C(F)(F)F)c1)N1CC=CCC1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)12-6-4-5-11(9-12)14-13(10-20-21-14)15(23)22-7-2-1-3-8-22/h1-2,4-6,9-10H,3,7-8H2,(H,20,21)
InChIKeyUUVLQDKYOUFHBM-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.50
Rot. Bonds2

About 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone

3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone (PubChem CID 166348949) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone
PubChem CID166348949
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1cccc(C(F)(F)F)c1)N1CC=CCC1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)12-6-4-5-11(9-12)14-13(10-20-21-14)15(23)22-7-2-1-3-8-22/h1-2,4-6,9-10H,3,7-8H2,(H,20,21)
InChIKeyUUVLQDKYOUFHBM-UHFFFAOYSA-N
XLogP3.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115970002
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16595504
4-bromo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 61394933
(4-aminopiperidin-1-yl)-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375417
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 79030002
[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]methanone
CID 138999900
[3-(4-fluoroanilino)piperidin-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 45218235
(4-benzhydrylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 71824945
[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122138551
[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 56866332

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone (CID 166348949) is 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1cccc(C(F)(F)F)c1)N1CC=CCC1.
What is the InChIKey of 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone?
The InChIKey is UUVLQDKYOUFHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)12-6-4-5-11(9-12)14-13(10-20-21-14)15(23)22-7-2-1-3-8-22/h1-2,4-6,9-10H,3,7-8H2,(H,20,21).
What are the key properties of 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone?
3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone has a molecular weight of 321.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-pyridin-1-yl-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 166348949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).