5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid

C22H14ClFN4O3 — CID 118497109

IUPAC5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C22H14ClFN4O3/c23-16-9-8-13(20-17(24)7-4-10-25-20)11-15(16)21(29)26-19-12-18(22(30)31)27-28(19)14-5-2-1-3-6-14/h1-12H,(H,26,29)(H,30,31)
InChIKeyXWQOBGOAOQZGEI-UHFFFAOYSA-N
MW436.83 g/mol
LogP4.68
Rot. Bonds5

About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 118497109) has the molecular formula C22H14ClFN4O3 and a molecular weight of 436.83 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
PubChem CID118497109
Molecular FormulaC22H14ClFN4O3
Molecular Weight436.83 g/mol
Exact Mass436.07
IUPAC Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C22H14ClFN4O3/c23-16-9-8-13(20-17(24)7-4-10-25-20)11-15(16)21(29)26-19-12-18(22(30)31)27-28(19)14-5-2-1-3-6-14/h1-12H,(H,26,29)(H,30,31)
InChIKeyXWQOBGOAOQZGEI-UHFFFAOYSA-N
XLogP4.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid (CID 118497109) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is XWQOBGOAOQZGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O3/c23-16-9-8-13(20-17(24)7-4-10-25-20)11-15(16)21(29)26-19-12-18(22(30)31)27-28(19)14-5-2-1-3-6-14/h1-12H,(H,26,29)(H,30,31).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 436.83 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 118497109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).