3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid

C8H10F2N2O3 — CID 167727574

IUPAC3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(C(F)F)nn1CCO
InChIInChI=1S/C8H10F2N2O3/c1-4-5(8(14)15)6(7(9)10)11-12(4)2-3-13/h7,13H,2-3H2,1H3,(H,14,15)
InChIKeyPXEXNESPPUQBPI-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.82
Rot. Bonds4

About 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid

3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 167727574) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.17 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID167727574
Molecular FormulaC8H10F2N2O3
Molecular Weight220.17 g/mol
Exact Mass220.07
IUPAC Name3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(C(F)F)nn1CCO
InChIInChI=1S/C8H10F2N2O3/c1-4-5(8(14)15)6(7(9)10)11-12(4)2-3-13/h7,13H,2-3H2,1H3,(H,14,15)
InChIKeyPXEXNESPPUQBPI-UHFFFAOYSA-N
XLogP0.82
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 71874102
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
CID 63266269
3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
CID 106716858
3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid
CID 132586017
1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
CID 71874105
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
CID 106453864
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
CID 112590072
3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid
CID 122171540
ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
CID 56926832
5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane
CID 161150271

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid (CID 167727574) is 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(C(F)F)nn1CCO.
What is the InChIKey of 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is PXEXNESPPUQBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c1-4-5(8(14)15)6(7(9)10)11-12(4)2-3-13/h7,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid?
3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 220.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 167727574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).