1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid

C6H5F3N2O3 — CID 154455901

IUPAC1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(OCC(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)3-14-11-2-1-4(10-11)5(12)13/h1-2H,3H2,(H,12,13)
InChIKeyKCRLRYGGYKEOMW-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.57
Rot. Bonds3

About 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid

1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid (PubChem CID 154455901) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
PubChem CID154455901
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(OCC(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)3-14-11-2-1-4(10-11)5(12)13/h1-2H,3H2,(H,12,13)
InChIKeyKCRLRYGGYKEOMW-UHFFFAOYSA-N
XLogP0.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
CID 157048357
1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
CID 97178842
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
CID 159733683
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 19502323
2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 105490436
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 144880427
1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 55181812
1-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrazole-3-carboxylic acid
CID 19621526
6-(2,2,2-trifluoroethoxymethyl)pyridine-2-carboxylic acid
CID 106903249
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid (CID 154455901) is 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid is O=C(O)c1ccn(OCC(F)(F)F)n1.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The InChIKey is KCRLRYGGYKEOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c7-6(8,9)3-14-11-2-1-4(10-11)5(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid has a molecular weight of 210.11 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid is sourced from PubChem (CID 154455901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).