4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid

C11H11F3N4O2 — CID 175258563

IUPAC4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid
SMILESCC1=NN(c2ccc(C(F)(F)F)nn2)CC1(C)C(=O)O
InChIInChI=1S/C11H11F3N4O2/c1-6-10(2,9(19)20)5-18(17-6)8-4-3-7(15-16-8)11(12,13)14/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyXGRNPPLNTXEVIV-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.78
Rot. Bonds2

About 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid

4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid (PubChem CID 175258563) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid
PubChem CID175258563
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid
SMILESCC1=NN(c2ccc(C(F)(F)F)nn2)CC1(C)C(=O)O
InChIInChI=1S/C11H11F3N4O2/c1-6-10(2,9(19)20)5-18(17-6)8-4-3-7(15-16-8)11(12,13)14/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyXGRNPPLNTXEVIV-UHFFFAOYSA-N
XLogP1.78
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-Methylpyridazin-3-yl)piperidine-4-carboxylic acid
CID 24252646
(3S*,4S*)-4-isopropyl-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinecarboxylic acid
CID 133139278
2-[1-(6-Methylpyridazin-3-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 69013759
3,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-1H-pyrazole-5-carboxylic acid
CID 69174759
[6-(3,3-Difluoropyrrolidin-1-yl)-5-methylpyridazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
CID 145361097
[4-[6-(Trifluoromethyl)pyridazin-3-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174598499
1-[6-(Trifluoromethyl)pyridazin-3-yl]piperidine-4-carboxylic acid
CID 51063822
1-(6-Carbamoylpyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80336240
Methyl 1-[6-(trifluoromethyl)pyridazin-3-yl]piperidine-4-carboxylate
CID 81761607
Methyl 3-[2-methoxyethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]propanoate
CID 81832953
2-[2-Methoxyethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]acetic acid
CID 81836127
1-[6-(Trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
CID 81836128

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid (CID 175258563) is 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid is CC1=NN(c2ccc(C(F)(F)F)nn2)CC1(C)C(=O)O.
What is the InChIKey of 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid?
The InChIKey is XGRNPPLNTXEVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-6-10(2,9(19)20)5-18(17-6)8-4-3-7(15-16-8)11(12,13)14/h3-4H,5H2,1-2H3,(H,19,20).
What are the key properties of 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid?
4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid has a molecular weight of 288.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]-3H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 175258563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).