4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid

C26H21F2N3O3 — CID 67997644

IUPAC4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCc1cccc(F)c1
InChIInChI=1S/C26H21F2N3O3/c27-20-5-1-3-17(13-20)16-29-25(32)12-9-22-15-24(19-4-2-6-21(28)14-19)31(30-22)23-10-7-18(8-11-23)26(33)34/h1-8,10-11,13-15H,9,12,16H2,(H,29,32)(H,33,34)
InChIKeyCQRMAZQWKDCLAI-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.76
Rot. Bonds8

About 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid

4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid (PubChem CID 67997644) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
PubChem CID67997644
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCc1cccc(F)c1
InChIInChI=1S/C26H21F2N3O3/c27-20-5-1-3-17(13-20)16-29-25(32)12-9-22-15-24(19-4-2-6-21(28)14-19)31(30-22)23-10-7-18(8-11-23)26(33)34/h1-8,10-11,13-15H,9,12,16H2,(H,29,32)(H,33,34)
InChIKeyCQRMAZQWKDCLAI-UHFFFAOYSA-N
XLogP4.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid (CID 67997644) is 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid is O=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCc1cccc(F)c1.
What is the InChIKey of 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
The InChIKey is CQRMAZQWKDCLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c27-20-5-1-3-17(13-20)16-29-25(32)12-9-22-15-24(19-4-2-6-21(28)14-19)31(30-22)23-10-7-18(8-11-23)26(33)34/h1-8,10-11,13-15H,9,12,16H2,(H,29,32)(H,33,34).
What are the key properties of 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid has a molecular weight of 461.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 67997644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).