1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one

C29H22N2O2 — CID 101174871

IUPAC1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2ccccc2OCC12C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C29H22N2O2/c32-28-24-18-10-11-19-25(24)33-20-29(28)26(21-12-4-1-5-13-21)27(22-14-6-2-7-15-22)30-31(29)23-16-8-3-9-17-23/h1-19,26H,20H2
InChIKeyDCEVNAUNUGGQOD-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.71
Rot. Bonds3

About 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one

1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one (PubChem CID 101174871) has the molecular formula C29H22N2O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one.

Molecular Properties

Compound Name1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
PubChem CID101174871
Molecular FormulaC29H22N2O2
Molecular Weight430.51 g/mol
Exact Mass430.17
IUPAC Name1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2ccccc2OCC12C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C29H22N2O2/c32-28-24-18-10-11-19-25(24)33-20-29(28)26(21-12-4-1-5-13-21)27(22-14-6-2-7-15-22)30-31(29)23-16-8-3-9-17-23/h1-19,26H,20H2
InChIKeyDCEVNAUNUGGQOD-UHFFFAOYSA-N
XLogP5.71
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
The IUPAC name of 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one (CID 101174871) is 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one.
What is the SMILES notation for 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
The canonical SMILES for 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one is O=C1c2ccccc2OCC12C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
The InChIKey is DCEVNAUNUGGQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O2/c32-28-24-18-10-11-19-25(24)33-20-29(28)26(21-12-4-1-5-13-21)27(22-14-6-2-7-15-22)30-31(29)23-16-8-3-9-17-23/h1-19,26H,20H2.
What are the key properties of 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one has a molecular weight of 430.51 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one is sourced from PubChem (CID 101174871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).