3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole

C19H14Cl3FN2 — CID 56691087

IUPAC3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole
SMILESFc1ccc(-c2c3c(nn2-c2c(Cl)cc(Cl)cc2Cl)CCCC3)cc1
InChIInChI=1S/C19H14Cl3FN2/c20-12-9-15(21)19(16(22)10-12)25-18(11-5-7-13(23)8-6-11)14-3-1-2-4-17(14)24-25/h5-10H,1-4H2
InChIKeyWSXSSFTWPLPOKI-UHFFFAOYSA-N
MW395.69 g/mol
LogP6.52
Rot. Bonds2

About 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole

3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole (PubChem CID 56691087) has the molecular formula C19H14Cl3FN2 and a molecular weight of 395.69 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole
PubChem CID56691087
Molecular FormulaC19H14Cl3FN2
Molecular Weight395.69 g/mol
Exact Mass394.02
IUPAC Name3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole
SMILESFc1ccc(-c2c3c(nn2-c2c(Cl)cc(Cl)cc2Cl)CCCC3)cc1
InChIInChI=1S/C19H14Cl3FN2/c20-12-9-15(21)19(16(22)10-12)25-18(11-5-7-13(23)8-6-11)14-3-1-2-4-17(14)24-25/h5-10H,1-4H2
InChIKeyWSXSSFTWPLPOKI-UHFFFAOYSA-N
XLogP6.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole (CID 56691087) is 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole is Fc1ccc(-c2c3c(nn2-c2c(Cl)cc(Cl)cc2Cl)CCCC3)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is WSXSSFTWPLPOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3FN2/c20-12-9-15(21)19(16(22)10-12)25-18(11-5-7-13(23)8-6-11)14-3-1-2-4-17(14)24-25/h5-10H,1-4H2.
What are the key properties of 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole?
3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 395.69 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 56691087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).