5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid

C12H8F2N2O4 — CID 117453280

IUPAC5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)c(C(=O)O)c1
InChIInChI=1S/C12H8F2N2O4/c1-16-9(4-8(15-16)12(19)20)5-2-6(11(17)18)10(14)7(13)3-5/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyXDFIGMAUVRGAEE-UHFFFAOYSA-N
MW282.20 g/mol
LogP1.76
Rot. Bonds3

About 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117453280) has the molecular formula C12H8F2N2O4 and a molecular weight of 282.20 g/mol. Its IUPAC name is 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117453280
Molecular FormulaC12H8F2N2O4
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Name5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)c(C(=O)O)c1
InChIInChI=1S/C12H8F2N2O4/c1-16-9(4-8(15-16)12(19)20)5-2-6(11(17)18)10(14)7(13)3-5/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyXDFIGMAUVRGAEE-UHFFFAOYSA-N
XLogP1.76
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
CID 117412203
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(7-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117414535
5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136963462
5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458113
5-(4-carboxy-2,6-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453275
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid (CID 117453280) is 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(F)c(F)c(C(=O)O)c1.
What is the InChIKey of 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is XDFIGMAUVRGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4/c1-16-9(4-8(15-16)12(19)20)5-2-6(11(17)18)10(14)7(13)3-5/h2-4H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 282.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).