3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol

C16H12FN3O2 — CID 135772696

IUPAC3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol
SMILESOc1cc2c(cc1O)-c1[nH]nc(Nc3cccc(F)c3)c1C2
InChIInChI=1S/C16H12FN3O2/c17-9-2-1-3-10(6-9)18-16-12-4-8-5-13(21)14(22)7-11(8)15(12)19-20-16/h1-3,5-7,21-22H,4H2,(H2,18,19,20)
InChIKeyZYZNSDOBZHQPNL-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.27
Rot. Bonds2

About 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol

3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol (PubChem CID 135772696) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol.

Molecular Properties

Compound Name3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol
PubChem CID135772696
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol
SMILESOc1cc2c(cc1O)-c1[nH]nc(Nc3cccc(F)c3)c1C2
InChIInChI=1S/C16H12FN3O2/c17-9-2-1-3-10(6-9)18-16-12-4-8-5-13(21)14(22)7-11(8)15(12)19-20-16/h1-3,5-7,21-22H,4H2,(H2,18,19,20)
InChIKeyZYZNSDOBZHQPNL-UHFFFAOYSA-N
XLogP3.27
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol?
The IUPAC name of 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol (CID 135772696) is 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol.
What is the SMILES notation for 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol?
The canonical SMILES for 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol is Oc1cc2c(cc1O)-c1[nH]nc(Nc3cccc(F)c3)c1C2.
What is the InChIKey of 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol?
The InChIKey is ZYZNSDOBZHQPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c17-9-2-1-3-10(6-9)18-16-12-4-8-5-13(21)14(22)7-11(8)15(12)19-20-16/h1-3,5-7,21-22H,4H2,(H2,18,19,20).
What are the key properties of 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol?
3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol has a molecular weight of 297.29 g/mol, XLogP of 3.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-1,4-dihydroindeno[2,1-d]pyrazole-6,7-diol is sourced from PubChem (CID 135772696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).