2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid

C12H9F2N3O3 — CID 60829589

IUPAC2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCn1nccc1C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H9F2N3O3/c1-17-10(2-3-15-17)11(18)16-9-4-6(12(19)20)7(13)5-8(9)14/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyYLLODGNRXTZVPB-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.65
Rot. Bonds3

About 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid

2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 60829589) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
PubChem CID60829589
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCn1nccc1C(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H9F2N3O3/c1-17-10(2-3-15-17)11(18)16-9-4-6(12(19)20)7(13)5-8(9)14/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyYLLODGNRXTZVPB-UHFFFAOYSA-N
XLogP1.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-fluoro-2-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 154756470
4-methoxy-2-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 110467173
4-amino-2-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 55178289
N-(2-acetyl-5-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 75484643
N-(2-fluoro-4-sulfamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 61129598
N-(2-fluoro-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 157051605
N-(2,6-difluorophenyl)-2-methylpyrazole-3-carboxamide
CID 110467115
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802778
2-[(2-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 43664804
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802676
N-(2-benzoyl-4-chlorophenyl)-2-methylpyrazole-3-carboxamide
CID 19475558

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid (CID 60829589) is 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid is Cn1nccc1C(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is YLLODGNRXTZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c1-17-10(2-3-15-17)11(18)16-9-4-6(12(19)20)7(13)5-8(9)14/h2-5H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid?
2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 281.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 60829589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).