[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C24H25F3N4O4 — CID 154888405

IUPAC[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(-c2cc(C(=O)N3CCC(O)(c4ccccn4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-2-16-6-8-17(9-7-16)18-15-19(25-24-18)21(27)26-13-10-22(28,11-14-26)20-5-3-4-12-23-20;3-2(4,5)1(6)7/h3-9,12,15,28H,2,10-11,13-14H2,1H3,(H,24,25);(H,6,7)
InChIKeySFMSJBJLTRIPNX-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.79
Rot. Bonds4

About [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154888405) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154888405
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(-c2cc(C(=O)N3CCC(O)(c4ccccn4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-2-16-6-8-17(9-7-16)18-15-19(25-24-18)21(27)26-13-10-22(28,11-14-26)20-5-3-4-12-23-20;3-2(4,5)1(6)7/h3-9,12,15,28H,2,10-11,13-14H2,1H3,(H,24,25);(H,6,7)
InChIKeySFMSJBJLTRIPNX-UHFFFAOYSA-N
XLogP3.79
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
5-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71458925
N-butyl-3-(2-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 136249157
5-methyl-N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide
CID 56658928
(5-methyl-1H-pyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
CID 56662293
N-[(4S)-2-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051262
1-[(5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-4-pyridin-2-ylpiperidin-4-ol
CID 50967796
2-(4-Fluorophenyl)-1-{4-[5-(pyridin-3-YL)-1H-pyrazole-3-carbonyl]piperazin-1-YL}ethan-1-one
CID 53087833
4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 164642359
2-(2-aminoethyl)-5-[2-[(E)-2-phenylethenyl]pyridin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 10478823
1,1-dimethylethyl 4-[[5-(4-fluorophenyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl)carbonyl]-1-piperazinecarboxylate
CID 22037295
4-(3-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinecarboxylic acid
CID 22037443

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 154888405) is [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCc1ccc(-c2cc(C(=O)N3CCC(O)(c4ccccn4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SFMSJBJLTRIPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C2HF3O2/c1-2-16-6-8-17(9-7-16)18-15-19(25-24-18)21(27)26-13-10-22(28,11-14-26)20-5-3-4-12-23-20;3-2(4,5)1(6)7/h3-9,12,15,28H,2,10-11,13-14H2,1H3,(H,24,25);(H,6,7).
What are the key properties of [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).