4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid

C12H10FN3O3 — CID 28742669

IUPAC4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCn1cc(C(=O)Nc2cc(F)ccc2C(=O)O)cn1
InChIInChI=1S/C12H10FN3O3/c1-16-6-7(5-14-16)11(17)15-10-4-8(13)2-3-9(10)12(18)19/h2-6H,1H3,(H,15,17)(H,18,19)
InChIKeyYYFZMFHWELCJSW-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.51
Rot. Bonds3

About 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid

4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 28742669) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID28742669
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCn1cc(C(=O)Nc2cc(F)ccc2C(=O)O)cn1
InChIInChI=1S/C12H10FN3O3/c1-16-6-7(5-14-16)11(17)15-10-4-8(13)2-3-9(10)12(18)19/h2-6H,1H3,(H,15,17)(H,18,19)
InChIKeyYYFZMFHWELCJSW-UHFFFAOYSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid (CID 28742669) is 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid is Cn1cc(C(=O)Nc2cc(F)ccc2C(=O)O)cn1.
What is the InChIKey of 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is YYFZMFHWELCJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c1-16-6-7(5-14-16)11(17)15-10-4-8(13)2-3-9(10)12(18)19/h2-6H,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid?
4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 263.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-methylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28742669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).