3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid

C19H12F6N2O3 — CID 11258951

IUPAC3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H12F6N2O3/c20-12-4-5-16(30-9-18(21,22)19(23,24)25)13(7-12)10-2-1-3-11(6-10)14-8-15(17(28)29)27-26-14/h1-8H,9H2,(H,26,27)(H,28,29)
InChIKeyMPIVJNBUHBGZLT-UHFFFAOYSA-N
MW430.30 g/mol
LogP5.16
Rot. Bonds6

About 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid

3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 11258951) has the molecular formula C19H12F6N2O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID11258951
Molecular FormulaC19H12F6N2O3
Molecular Weight430.30 g/mol
Exact Mass430.08
IUPAC Name3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H12F6N2O3/c20-12-4-5-16(30-9-18(21,22)19(23,24)25)13(7-12)10-2-1-3-11(6-10)14-8-15(17(28)29)27-26-14/h1-8H,9H2,(H,26,27)(H,28,29)
InChIKeyMPIVJNBUHBGZLT-UHFFFAOYSA-N
XLogP5.16
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid 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 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid (CID 11258951) is 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MPIVJNBUHBGZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O3/c20-12-4-5-16(30-9-18(21,22)19(23,24)25)13(7-12)10-2-1-3-11(6-10)14-8-15(17(28)29)27-26-14/h1-8H,9H2,(H,26,27)(H,28,29).
What are the key properties of 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 430.30 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 11258951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).