(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one

C35H26N2O2 — CID 139056858

IUPAC(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2ccccc2O[C@H](c2ccccc2)[C@]12[C@@H](c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C35H26N2O2/c38-33-29-23-13-14-24-30(29)39-34(27-19-9-3-10-20-27)35(33)31(25-15-5-1-6-16-25)32(26-17-7-2-8-18-26)36-37(35)28-21-11-4-12-22-28/h1-24,31,34H/t31-,34+,35-/m0/s1
InChIKeyNGWXYVINBCWUTA-MYZAEBQFSA-N
MW506.61 g/mol
LogP7.45
Rot. Bonds4

About (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one

(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one (PubChem CID 139056858) has the molecular formula C35H26N2O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one.

Molecular Properties

Compound Name(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
PubChem CID139056858
Molecular FormulaC35H26N2O2
Molecular Weight506.61 g/mol
Exact Mass506.20
IUPAC Name(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2ccccc2O[C@H](c2ccccc2)[C@]12[C@@H](c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C35H26N2O2/c38-33-29-23-13-14-24-30(29)39-34(27-19-9-3-10-20-27)35(33)31(25-15-5-1-6-16-25)32(26-17-7-2-8-18-26)36-37(35)28-21-11-4-12-22-28/h1-24,31,34H/t31-,34+,35-/m0/s1
InChIKeyNGWXYVINBCWUTA-MYZAEBQFSA-N
XLogP7.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1',3',4'-triphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 101174871
1',3',4'-triphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866585
3'-(4-oxo-1',4'-diphenylspiro[2H-chromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 102399539
(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 139065839
4'-(4-methylphenyl)-1',3'-diphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866587
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 139236862
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236882
3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one
CID 102399540
(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236884
(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
CID 102376411

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
The IUPAC name of (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one (CID 139056858) is (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one.
What is the SMILES notation for (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
The canonical SMILES for (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one is O=C1c2ccccc2O[C@H](c2ccccc2)[C@]12[C@@H](c1ccccc1)C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
The InChIKey is NGWXYVINBCWUTA-MYZAEBQFSA-N. The full InChI is InChI=1S/C35H26N2O2/c38-33-29-23-13-14-24-30(29)39-34(27-19-9-3-10-20-27)35(33)31(25-15-5-1-6-16-25)32(26-17-7-2-8-18-26)36-37(35)28-21-11-4-12-22-28/h1-24,31,34H/t31-,34+,35-/m0/s1.
What are the key properties of (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one?
(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one has a molecular weight of 506.61 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one is sourced from PubChem (CID 139056858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).