1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid

C20H13F3N4O2 — CID 139235117

IUPAC1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)cc2-c2cccnc2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C20H13F3N4O2/c1-11-8-17(13-5-2-6-14(18(13)25-11)20(21,22)23)27-16(9-15(26-27)19(28)29)12-4-3-7-24-10-12/h2-10H,1H3,(H,28,29)
InChIKeyYVPDAGYARTTXFJ-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.51
Rot. Bonds3

About 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid

1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid (PubChem CID 139235117) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid
PubChem CID139235117
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)cc2-c2cccnc2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C20H13F3N4O2/c1-11-8-17(13-5-2-6-14(18(13)25-11)20(21,22)23)27-16(9-15(26-27)19(28)29)12-4-3-7-24-10-12/h2-10H,1H3,(H,28,29)
InChIKeyYVPDAGYARTTXFJ-UHFFFAOYSA-N
XLogP4.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
Cinchoninic acid, 2-(3-pyridyl)-
CID 24067
2-(1,5-dimethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 3164943
2-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-quinolinecarboxylic acid
CID 6485411
1-(2-Aminoethyl)-3-[2-(Quinolin-3-Yl)pyridin-4-Yl]-1h-Pyrazole-5-Carboxylic Acid
CID 9826115
2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 6485380
8-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 3768281
Cinchoninic acid, 6-methyl-2-(3-pyridyl)-
CID 21187
3-(1-Ethyl-1h-Indol-3-Yl)-1-Methyl-1h-Pyrazole-5-Carboxylic Acid
CID 122164592
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid (CID 139235117) is 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid is Cc1cc(-n2nc(C(=O)O)cc2-c2cccnc2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
The InChIKey is YVPDAGYARTTXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c1-11-8-17(13-5-2-6-14(18(13)25-11)20(21,22)23)27-16(9-15(26-27)19(28)29)12-4-3-7-24-10-12/h2-10H,1H3,(H,28,29).
What are the key properties of 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid?
1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 139235117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).