3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C10H6F2N2O3 — CID 82477251

IUPAC3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)c(F)c2)[nH][nH]c1=O
InChIInChI=1S/C10H6F2N2O3/c11-5-2-1-4(3-6(5)12)8-7(10(16)17)9(15)14-13-8/h1-3H,(H,16,17)(H2,13,14,15)
InChIKeyQCMRQQNIRAUARK-UHFFFAOYSA-N
MW240.16 g/mol
LogP1.35
Rot. Bonds2

About 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82477251) has the molecular formula C10H6F2N2O3 and a molecular weight of 240.16 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82477251
Molecular FormulaC10H6F2N2O3
Molecular Weight240.16 g/mol
Exact Mass240.03
IUPAC Name3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)c(F)c2)[nH][nH]c1=O
InChIInChI=1S/C10H6F2N2O3/c11-5-2-1-4(3-6(5)12)8-7(10(16)17)9(15)14-13-8/h1-3H,(H,16,17)(H2,13,14,15)
InChIKeyQCMRQQNIRAUARK-UHFFFAOYSA-N
XLogP1.35
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 84700819
3-(2-fluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 84687356
3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid
CID 82485463
2-(3,4-difluorophenyl)-6-fluorobenzoic acid
CID 53225881
5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824051
3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid
CID 82479315
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
5-(3,4-difluorophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 82477044
4-(3,4-difluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 79021570
ethyl 5-(3,4-difluorophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 159678878
2-fluoro-4-(4-fluorophenyl)-6-methylbenzoic acid
CID 162534075
3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 98019837

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 82477251) is 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is O=C(O)c1c(-c2ccc(F)c(F)c2)[nH][nH]c1=O.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is QCMRQQNIRAUARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O3/c11-5-2-1-4(3-6(5)12)8-7(10(16)17)9(15)14-13-8/h1-3H,(H,16,17)(H2,13,14,15).
What are the key properties of 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 240.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82477251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).