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

C11H9F3N4O3 — CID 19621526

IUPAC1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(OCn2ccc(C(=O)O)n2)n1
InChIInChI=1S/C11H9F3N4O3/c1-6-4-8(11(12,13)14)16-10(15-6)21-5-18-3-2-7(17-18)9(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyIURSHDCEESVRBP-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.74
Rot. Bonds4

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

1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid (PubChem CID 19621526) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid
PubChem CID19621526
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(OCn2ccc(C(=O)O)n2)n1
InChIInChI=1S/C11H9F3N4O3/c1-6-4-8(11(12,13)14)16-10(15-6)21-5-18-3-2-7(17-18)9(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyIURSHDCEESVRBP-UHFFFAOYSA-N
XLogP1.74
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618654
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
CID 97178842
1-[4-(5-methylthiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621511
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
CID 145001463
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
CID 159733683
1-[(3-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-3-carboxamide
CID 19276564
1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
CID 7017316
N-(2,3-dimethylphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265372
4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19277480

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid (CID 19621526) is 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid is Cc1cc(C(F)(F)F)nc(OCn2ccc(C(=O)O)n2)n1.
What is the InChIKey of 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid?
The InChIKey is IURSHDCEESVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c1-6-4-8(11(12,13)14)16-10(15-6)21-5-18-3-2-7(17-18)9(19)20/h2-4H,5H2,1H3,(H,19,20).
What are the key properties of 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid?
1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid has a molecular weight of 302.21 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19621526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).