3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid

C18H21F3N4O2 — CID 161090138

IUPAC3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1nn(C2CCN(CC(F)(F)F)CC2)cc1Cc1cnccc1C(=O)O
InChIInChI=1S/C18H21F3N4O2/c1-12-14(8-13-9-22-5-2-16(13)17(26)27)10-25(23-12)15-3-6-24(7-4-15)11-18(19,20)21/h2,5,9-10,15H,3-4,6-8,11H2,1H3,(H,26,27)
InChIKeyUHBGVILIKVNFCY-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.07
Rot. Bonds5

About 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid

3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 161090138) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
PubChem CID161090138
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1nn(C2CCN(CC(F)(F)F)CC2)cc1Cc1cnccc1C(=O)O
InChIInChI=1S/C18H21F3N4O2/c1-12-14(8-13-9-22-5-2-16(13)17(26)27)10-25(23-12)15-3-6-24(7-4-15)11-18(19,20)21/h2,5,9-10,15H,3-4,6-8,11H2,1H3,(H,26,27)
InChIKeyUHBGVILIKVNFCY-UHFFFAOYSA-N
XLogP3.07
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3164943
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CID 6485380
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 2497643
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
6-[(6-Fluoro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704854
8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridine-2-carboxylic acid
CID 118660735
2-[1-[2-[Hexyl(methyl)amino]ethyl]triazol-4-yl]pyridine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid (CID 161090138) is 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid is Cc1nn(C2CCN(CC(F)(F)F)CC2)cc1Cc1cnccc1C(=O)O.
What is the InChIKey of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is UHBGVILIKVNFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-12-14(8-13-9-22-5-2-16(13)17(26)27)10-25(23-12)15-3-6-24(7-4-15)11-18(19,20)21/h2,5,9-10,15H,3-4,6-8,11H2,1H3,(H,26,27).
What are the key properties of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 382.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 161090138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).