4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid

C23H15FN2O4 — CID 45269467

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1
InChIInChI=1S/C23H15FN2O4/c24-17-3-1-2-4-19(17)26-20(16-9-10-21-22(11-16)30-13-29-21)12-18(25-26)14-5-7-15(8-6-14)23(27)28/h1-12H,13H2,(H,27,28)
InChIKeyQSYLKBPWJYTDNP-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.77
Rot. Bonds4

About 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid

4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid (PubChem CID 45269467) has the molecular formula C23H15FN2O4 and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
PubChem CID45269467
Molecular FormulaC23H15FN2O4
Molecular Weight402.38 g/mol
Exact Mass402.10
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1
InChIInChI=1S/C23H15FN2O4/c24-17-3-1-2-4-19(17)26-20(16-9-10-21-22(11-16)30-13-29-21)12-18(25-26)14-5-7-15(8-6-14)23(27)28/h1-12H,13H2,(H,27,28)
InChIKeyQSYLKBPWJYTDNP-UHFFFAOYSA-N
XLogP4.77
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid (CID 45269467) is 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is QSYLKBPWJYTDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O4/c24-17-3-1-2-4-19(17)26-20(16-9-10-21-22(11-16)30-13-29-21)12-18(25-26)14-5-7-15(8-6-14)23(27)28/h1-12H,13H2,(H,27,28).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid?
4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid has a molecular weight of 402.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 45269467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).