4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one

C33H25FN4O — CID 136664389

IUPAC4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one
SMILESO=C1c2cnn(-c3ccccc3)c2CCC12C(c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C33H25FN4O/c34-25-18-16-23(17-19-25)30-31(24-10-4-1-5-11-24)36-38(27-14-8-3-9-15-27)33(30)21-20-29-28(32(33)39)22-35-37(29)26-12-6-2-7-13-26/h1-19,22,30H,20-21H2
InChIKeyFQXHIDWDJIXZMH-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.59
Rot. Bonds4

About 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one

4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one (PubChem CID 136664389) has the molecular formula C33H25FN4O and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one
PubChem CID136664389
Molecular FormulaC33H25FN4O
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one
SMILESO=C1c2cnn(-c3ccccc3)c2CCC12C(c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C33H25FN4O/c34-25-18-16-23(17-19-25)30-31(24-10-4-1-5-11-24)36-38(27-14-8-3-9-15-27)33(30)21-20-29-28(32(33)39)22-35-37(29)26-12-6-2-7-13-26/h1-19,22,30H,20-21H2
InChIKeyFQXHIDWDJIXZMH-UHFFFAOYSA-N
XLogP6.59
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one?
The IUPAC name of 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one (CID 136664389) is 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one?
The canonical SMILES for 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one is O=C1c2cnn(-c3ccccc3)c2CCC12C(c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one?
The InChIKey is FQXHIDWDJIXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O/c34-25-18-16-23(17-19-25)30-31(24-10-4-1-5-11-24)36-38(27-14-8-3-9-15-27)33(30)21-20-29-28(32(33)39)22-35-37(29)26-12-6-2-7-13-26/h1-19,22,30H,20-21H2.
What are the key properties of 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one?
4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one has a molecular weight of 512.59 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1,1',3-triphenylspiro[4H-pyrazole-5,5'-6,7-dihydroindazole]-4'-one is sourced from PubChem (CID 136664389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).