1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H12F3N3O2 — CID 90280080

IUPAC1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc2cc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)ccc2n1
InChIInChI=1S/C16H12F3N3O2/c1-9-2-4-11-6-10(3-5-13(11)20-9)7-22-8-12(15(23)24)14(21-22)16(17,18)19/h2-6,8H,7H2,1H3,(H,23,24)
InChIKeyUFDJROFKWSWVNC-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.51
Rot. Bonds3

About 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 90280080) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID90280080
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc2cc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)ccc2n1
InChIInChI=1S/C16H12F3N3O2/c1-9-2-4-11-6-10(3-5-13(11)20-9)7-22-8-12(15(23)24)14(21-22)16(17,18)19/h2-6,8H,7H2,1H3,(H,23,24)
InChIKeyUFDJROFKWSWVNC-UHFFFAOYSA-N
XLogP3.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
2-(1,5-dimethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 3164943
2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 6485380
2-(1,3-dimethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 6485381
(E)-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enoic acid
CID 162352562
4-[1-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 168283145
1H-Pyrazole-4-carboxylic acid, 5-cyclopropyl-1-(5-quinolinyl)-
CID 11300445
1-phenyl-5-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 20855127
2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 1231783
5-methyl-1-(quinolin-5-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 28811187
1-[3-[4-(Dimethylcarbamoyl)-2-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 168278004
1-[3-[5-(Dimethylcarbamoyl)-3-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 168280227

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 90280080) is 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc2cc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)ccc2n1.
What is the InChIKey of 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is UFDJROFKWSWVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9-2-4-11-6-10(3-5-13(11)20-9)7-22-8-12(15(23)24)14(21-22)16(17,18)19/h2-6,8H,7H2,1H3,(H,23,24).
What are the key properties of 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 335.29 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 90280080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).