4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid

C16H12ClFN4O2 — CID 22320156

IUPAC4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid
SMILESCc1cc(Nc2cc(Cl)c(F)cc2C(=O)O)n(-c2ccccn2)n1
InChIInChI=1S/C16H12ClFN4O2/c1-9-6-15(22(21-9)14-4-2-3-5-19-14)20-13-8-11(17)12(18)7-10(13)16(23)24/h2-8,20H,1H3,(H,23,24)
InChIKeyYUIIXUNPXQTQED-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.81
Rot. Bonds4

About 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid

4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid (PubChem CID 22320156) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid
PubChem CID22320156
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid
SMILESCc1cc(Nc2cc(Cl)c(F)cc2C(=O)O)n(-c2ccccn2)n1
InChIInChI=1S/C16H12ClFN4O2/c1-9-6-15(22(21-9)14-4-2-3-5-19-14)20-13-8-11(17)12(18)7-10(13)16(23)24/h2-8,20H,1H3,(H,23,24)
InChIKeyYUIIXUNPXQTQED-UHFFFAOYSA-N
XLogP3.81
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid (CID 22320156) is 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid is Cc1cc(Nc2cc(Cl)c(F)cc2C(=O)O)n(-c2ccccn2)n1.
What is the InChIKey of 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid?
The InChIKey is YUIIXUNPXQTQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-9-6-15(22(21-9)14-4-2-3-5-19-14)20-13-8-11(17)12(18)7-10(13)16(23)24/h2-8,20H,1H3,(H,23,24).
What are the key properties of 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid?
4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid has a molecular weight of 346.75 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-[(5-methyl-2-pyridin-2-ylpyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 22320156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).