4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C18H20F3N3O — CID 58267593

IUPAC4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCC(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cccnc1
InChIInChI=1S/C18H20F3N3O/c1-12(13-5-4-8-22-10-13)9-14(25)11-24-16-7-3-2-6-15(16)17(23-24)18(19,20)21/h4-5,8,10,12H,2-3,6-7,9,11H2,1H3
InChIKeyYUTVLLYPEVWIIP-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.94
Rot. Bonds5

About 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 58267593) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
PubChem CID58267593
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESCC(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cccnc1
InChIInChI=1S/C18H20F3N3O/c1-12(13-5-4-8-22-10-13)9-14(25)11-24-16-7-3-2-6-15(16)17(23-24)18(19,20)21/h4-5,8,10,12H,2-3,6-7,9,11H2,1H3
InChIKeyYUTVLLYPEVWIIP-UHFFFAOYSA-N
XLogP3.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788044
N-[1-(4-chlorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 67203700
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 788042
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
N-pyridin-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267378
N-[1-(2-ethylpyrazol-3-yl)ethyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523821
N-[4-(hydroxymethyl)-3-pyridinyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 138016938
3-[2-oxo-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propyl]benzamide
CID 58267383
N-pyridin-3-yl-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]benzamide
CID 58267607
5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 158419723
N-[(2-methyltriazol-4-yl)methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 136565212
N-(4-acetylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129689

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The IUPAC name of 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 58267593) is 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.
What is the SMILES notation for 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The canonical SMILES for 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is CC(CC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1cccnc1.
What is the InChIKey of 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The InChIKey is YUTVLLYPEVWIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-12(13-5-4-8-22-10-13)9-14(25)11-24-16-7-3-2-6-15(16)17(23-24)18(19,20)21/h4-5,8,10,12H,2-3,6-7,9,11H2,1H3.
What are the key properties of 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 351.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 58267593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).