1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide

C20H14F6N4O3 — CID 53326496

IUPAC1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccc(F)cc3OCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C20H14F6N4O3/c21-11-4-5-13(16(7-11)33-9-19(22,23)20(24,25)26)10-2-1-3-12(6-10)30-15(18(28)32)8-14(29-30)17(27)31/h1-8H,9H2,(H2,27,31)(H2,28,32)
InChIKeyWISFZHDUKWADFP-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.45
Rot. Bonds7

About 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide

1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide (PubChem CID 53326496) has the molecular formula C20H14F6N4O3 and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
PubChem CID53326496
Molecular FormulaC20H14F6N4O3
Molecular Weight472.35 g/mol
Exact Mass472.10
IUPAC Name1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccc(F)cc3OCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C20H14F6N4O3/c21-11-4-5-13(16(7-11)33-9-19(22,23)20(24,25)26)10-2-1-3-12(6-10)30-15(18(28)32)8-14(29-30)17(27)31/h1-8H,9H2,(H2,27,31)(H2,28,32)
InChIKeyWISFZHDUKWADFP-UHFFFAOYSA-N
XLogP3.45
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide (CID 53326496) is 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide is NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccc(F)cc3OCC(F)(F)C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The InChIKey is WISFZHDUKWADFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O3/c21-11-4-5-13(16(7-11)33-9-19(22,23)20(24,25)26)10-2-1-3-12(6-10)30-15(18(28)32)8-14(29-30)17(27)31/h1-8H,9H2,(H2,27,31)(H2,28,32).
What are the key properties of 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide has a molecular weight of 472.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 53326496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).