3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid

C11H6F2N2O4 — CID 117423812

IUPAC3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(=O)O)c(F)c2F)n[nH]1
InChIInChI=1S/C11H6F2N2O4/c12-8-4(1-2-5(9(8)13)10(16)17)6-3-7(11(18)19)15-14-6/h1-3H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDJJGRTSDFIHOGY-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.75
Rot. Bonds3

About 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid

3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117423812) has the molecular formula C11H6F2N2O4 and a molecular weight of 268.18 g/mol. Its IUPAC name is 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117423812
Molecular FormulaC11H6F2N2O4
Molecular Weight268.18 g/mol
Exact Mass268.03
IUPAC Name3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(=O)O)c(F)c2F)n[nH]1
InChIInChI=1S/C11H6F2N2O4/c12-8-4(1-2-5(9(8)13)10(16)17)6-3-7(11(18)19)15-14-6/h1-3H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDJJGRTSDFIHOGY-UHFFFAOYSA-N
XLogP1.75
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111378
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115003437
3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117383381
3-(2-chloro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 137017195
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117340012
3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111366
3-(5-bromo-3-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966410

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid (CID 117423812) is 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(C(=O)O)c(F)c2F)n[nH]1.
What is the InChIKey of 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is DJJGRTSDFIHOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O4/c12-8-4(1-2-5(9(8)13)10(16)17)6-3-7(11(18)19)15-14-6/h1-3H,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 268.18 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117423812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).