5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid

C6H4F2N2O4 — CID 99991580

IUPAC5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid
SMILESO=C(O)c1n[nH]c(C(F)F)c1C(=O)O
InChIInChI=1S/C6H4F2N2O4/c7-4(8)2-1(5(11)12)3(6(13)14)10-9-2/h4H,(H,9,10)(H,11,12)(H,13,14)
InChIKeyCCYIXRFXZUYUIS-UHFFFAOYSA-N
MW206.10 g/mol
LogP0.74
Rot. Bonds3

About 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid

5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid (PubChem CID 99991580) has the molecular formula C6H4F2N2O4 and a molecular weight of 206.10 g/mol. Its IUPAC name is 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid
PubChem CID99991580
Molecular FormulaC6H4F2N2O4
Molecular Weight206.10 g/mol
Exact Mass206.01
IUPAC Name5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid
SMILESO=C(O)c1n[nH]c(C(F)F)c1C(=O)O
InChIInChI=1S/C6H4F2N2O4/c7-4(8)2-1(5(11)12)3(6(13)14)10-9-2/h4H,(H,9,10)(H,11,12)(H,13,14)
InChIKeyCCYIXRFXZUYUIS-UHFFFAOYSA-N
XLogP0.74
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
CID 68851082
4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
CID 118484988
N-cyclopropyl-5-(difluoromethyl)-3-fluoro-1H-pyrazole-4-carboxamide
CID 151547829
5-(1,1,2,3-tetrafluoropropyl)-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 87941115
5-(difluoromethyl)-3,4-difluoropyridine-2-carboxylic acid
CID 130099870
4-bromo-1H-pyrazole-3,5-dicarboxylic acid
CID 1242249
5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid
CID 119053780
4-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 70208917
4-cyano-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 118811331
4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid
CID 68851725
5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole
CID 157399877
3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
CID 175084859

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid (CID 99991580) is 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid is O=C(O)c1n[nH]c(C(F)F)c1C(=O)O.
What is the InChIKey of 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid?
The InChIKey is CCYIXRFXZUYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O4/c7-4(8)2-1(5(11)12)3(6(13)14)10-9-2/h4H,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid?
5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid has a molecular weight of 206.10 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1H-pyrazole-3,4-dicarboxylic acid is sourced from PubChem (CID 99991580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).