4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

C16H18F3N5O2 — CID 66897084

IUPAC4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1CN(Cc2cn[nH]c2C(=O)O)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H18F3N5O2/c1-10-8-23(9-11-6-21-22-14(11)15(25)26)4-5-24(10)13-3-2-12(7-20-13)16(17,18)19/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,21,22)(H,25,26)
InChIKeyQVKBKOZKGAKJJD-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.23
Rot. Bonds4

About 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 66897084) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID66897084
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC1CN(Cc2cn[nH]c2C(=O)O)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H18F3N5O2/c1-10-8-23(9-11-6-21-22-14(11)15(25)26)4-5-24(10)13-3-2-12(7-20-13)16(17,18)19/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,21,22)(H,25,26)
InChIKeyQVKBKOZKGAKJJD-UHFFFAOYSA-N
XLogP2.23
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-4-((3-methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methyl)-N-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
CID 44250848
(3-hydroxyazetidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]methanone
CID 44251184
(3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]methanone
CID 44251185
(4-hydroxypiperidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]methanone
CID 44251254
1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carboxylic acid
CID 19624583
1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 45829244
1-[4-(aminocarbonyl)pyridin-2-yl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56902201
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
CID 61631776
1-(5-methylpyridin-2-yl)-1H-pyrazole-3-carboxylic acid
CID 64449557
ethyl 4-[[[2-(dimethylamino)-3-pyridinyl]methylamino]methyl]-1H-pyrazole-5-carboxylate
CID 28312063
(10,10-difluoro-2-pyridin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742698
6-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 164640368

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 66897084) is 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is CC1CN(Cc2cn[nH]c2C(=O)O)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is QVKBKOZKGAKJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-10-8-23(9-11-6-21-22-14(11)15(25)26)4-5-24(10)13-3-2-12(7-20-13)16(17,18)19/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 369.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 66897084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).