5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid

C6H5F3N2O2 — CID 68851082

IUPAC5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC(F)F)c1F
InChIInChI=1S/C6H5F3N2O2/c7-3(8)1-2-4(9)5(6(12)13)11-10-2/h3H,1H2,(H,10,11)(H,12,13)
InChIKeyHFNSYIAKNYGSSU-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.05
Rot. Bonds3

About 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid

5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid (PubChem CID 68851082) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
PubChem CID68851082
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC(F)F)c1F
InChIInChI=1S/C6H5F3N2O2/c7-3(8)1-2-4(9)5(6(12)13)11-10-2/h3H,1H2,(H,10,11)(H,12,13)
InChIKeyHFNSYIAKNYGSSU-UHFFFAOYSA-N
XLogP1.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-propyl-1H-pyrazole-5-carboxylic acid
CID 676464
5-Ethyl-4-methyl-1H-pyrazole-3-carboxylic acid
CID 3159638
4-fluoro-5-methyl-1H-pyrazole-3-carboxylic acid
CID 24180571
3-acetyl-1H-pyrazole-5-carboxylic acid
CID 16767346
5-ethyl-1H-pyrazole-3-carboxylic Acid
CID 4913402
5-butyl-4-fluoro-1H-pyrazole-3-carboxylic Acid
CID 10197980
5-ethyl-4-fluoro-1H-pyrazole-3-carboxylic acid
CID 44433524
5-cyclopropyl-4-fluoro-1H-pyrazole-3-carboxylic acid
CID 44433525
3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 4193848
4-bromo-5-butyl-1H-pyrazole-3-carboxylic acid
CID 44433526
5-(difluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 45082429
4-chloro-3-ethyl-1H-pyrazole-5-carboxylic acid
CID 61795671

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid (CID 68851082) is 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(CC(F)F)c1F.
What is the InChIKey of 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
The InChIKey is HFNSYIAKNYGSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-3(8)1-2-4(9)5(6(12)13)11-10-2/h3H,1H2,(H,10,11)(H,12,13).
What are the key properties of 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid has a molecular weight of 194.11 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 68851082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).