4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid

C25H21FN4O3 — CID 67997407

IUPAC4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCc1ccccn1
InChIInChI=1S/C25H21FN4O3/c26-19-5-3-4-18(14-19)23-15-20(9-12-24(31)28-16-21-6-1-2-13-27-21)29-30(23)22-10-7-17(8-11-22)25(32)33/h1-8,10-11,13-15H,9,12,16H2,(H,28,31)(H,32,33)
InChIKeyOLXLPJROAPYBHH-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.02
Rot. Bonds8

About 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid

4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid (PubChem CID 67997407) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid
PubChem CID67997407
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCc1ccccn1
InChIInChI=1S/C25H21FN4O3/c26-19-5-3-4-18(14-19)23-15-20(9-12-24(31)28-16-21-6-1-2-13-27-21)29-30(23)22-10-7-17(8-11-22)25(32)33/h1-8,10-11,13-15H,9,12,16H2,(H,28,31)(H,32,33)
InChIKeyOLXLPJROAPYBHH-UHFFFAOYSA-N
XLogP4.02
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid (CID 67997407) is 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid is O=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCc1ccccn1.
What is the InChIKey of 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid?
The InChIKey is OLXLPJROAPYBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-19-5-3-4-18(14-19)23-15-20(9-12-24(31)28-16-21-6-1-2-13-27-21)29-30(23)22-10-7-17(8-11-22)25(32)33/h1-8,10-11,13-15H,9,12,16H2,(H,28,31)(H,32,33).
What are the key properties of 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid?
4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 67997407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).