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

C16H18F3N5O2 — CID 58486578

IUPAC4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESC[C@@H]1CN(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)/t10-/m1/s1
InChIKeyQVKBKOZKGAKJJD-SNVBAGLBSA-N
MW369.35 g/mol
LogP2.23
Rot. Bonds4

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

4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 58486578) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID58486578
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESC[C@@H]1CN(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)/t10-/m1/s1
InChIKeyQVKBKOZKGAKJJD-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 58486578) is 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is C[C@@H]1CN(Cc2cn[nH]c2C(=O)O)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is QVKBKOZKGAKJJD-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of 4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[(3R)-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-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 58486578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).