5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid

C22H13Cl2FN4O3 — CID 118497055

IUPAC5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C22H13Cl2FN4O3/c23-15-10-16(24)14(9-13(15)20-17(25)7-4-8-26-20)21(30)27-19-11-18(22(31)32)28-29(19)12-5-2-1-3-6-12/h1-11H,(H,27,30)(H,31,32)
InChIKeyBFRDZONOJMMAGO-UHFFFAOYSA-N
MW471.28 g/mol
LogP5.33
Rot. Bonds5

About 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid

5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 118497055) has the molecular formula C22H13Cl2FN4O3 and a molecular weight of 471.28 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
PubChem CID118497055
Molecular FormulaC22H13Cl2FN4O3
Molecular Weight471.28 g/mol
Exact Mass470.03
IUPAC Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C22H13Cl2FN4O3/c23-15-10-16(24)14(9-13(15)20-17(25)7-4-8-26-20)21(30)27-19-11-18(22(31)32)28-29(19)12-5-2-1-3-6-12/h1-11H,(H,27,30)(H,31,32)
InChIKeyBFRDZONOJMMAGO-UHFFFAOYSA-N
XLogP5.33
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.28
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid (CID 118497055) is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is BFRDZONOJMMAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O3/c23-15-10-16(24)14(9-13(15)20-17(25)7-4-8-26-20)21(30)27-19-11-18(22(31)32)28-29(19)12-5-2-1-3-6-12/h1-11H,(H,27,30)(H,31,32).
What are the key properties of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid?
5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 471.28 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 118497055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).