1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one

C27H16F6N4O2 — CID 135035234

IUPAC1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one
SMILESO=C1N(c2ccccc2)N=C(C(F)(F)F)C12Oc1c(c(C(F)(F)F)nn1-c1ccccc1)C2c1ccccc1
InChIInChI=1S/C27H16F6N4O2/c28-26(29,30)21-19-20(16-10-4-1-5-11-16)25(39-22(19)36(34-21)17-12-6-2-7-13-17)23(27(31,32)33)35-37(24(25)38)18-14-8-3-9-15-18/h1-15,20H
InChIKeyNGWMISYIAFBMRR-UHFFFAOYSA-N
MW542.44 g/mol
LogP6.12
Rot. Bonds3

About 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one

1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one (PubChem CID 135035234) has the molecular formula C27H16F6N4O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one
PubChem CID135035234
Molecular FormulaC27H16F6N4O2
Molecular Weight542.44 g/mol
Exact Mass542.12
IUPAC Name1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one
SMILESO=C1N(c2ccccc2)N=C(C(F)(F)F)C12Oc1c(c(C(F)(F)F)nn1-c1ccccc1)C2c1ccccc1
InChIInChI=1S/C27H16F6N4O2/c28-26(29,30)21-19-20(16-10-4-1-5-11-16)25(39-22(19)36(34-21)17-12-6-2-7-13-17)23(27(31,32)33)35-37(24(25)38)18-14-8-3-9-15-18/h1-15,20H
InChIKeyNGWMISYIAFBMRR-UHFFFAOYSA-N
XLogP6.12
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 4-(4-methylphenyl)-1-phenyl-3-(trifluoromethyl)-4H-furo[3,2-d]pyrazole-5,5-dicarboxylate
CID 162621155
4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 118538366
4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
CID 132524364
(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 7173172
4-fluoro-1,5-diphenyl-3-(trifluoromethyl)pyrazole
CID 10990409
1-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592484
3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one
CID 15529370
4-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 141062484
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
6-amino-4-(2-chlorophenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2753682
(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione
CID 163793329
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929

Frequently Asked Questions

What is the IUPAC name of 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one?
The IUPAC name of 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one (CID 135035234) is 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one.
What is the SMILES notation for 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one?
The canonical SMILES for 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one is O=C1N(c2ccccc2)N=C(C(F)(F)F)C12Oc1c(c(C(F)(F)F)nn1-c1ccccc1)C2c1ccccc1.
What is the InChIKey of 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one?
The InChIKey is NGWMISYIAFBMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N4O2/c28-26(29,30)21-19-20(16-10-4-1-5-11-16)25(39-22(19)36(34-21)17-12-6-2-7-13-17)23(27(31,32)33)35-37(24(25)38)18-14-8-3-9-15-18/h1-15,20H.
What are the key properties of 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one?
1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one has a molecular weight of 542.44 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2',4-triphenyl-3,5'-bis(trifluoromethyl)spiro[4H-furo[3,2-d]pyrazole-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 135035234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).