4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one

C19H17BrN2O — CID 10547045

IUPAC4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
SMILESO=C1c2ccccc2CCCC12N=NCC2c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O/c20-15-9-7-14(8-10-15)17-12-21-22-19(17)11-3-5-13-4-1-2-6-16(13)18(19)23/h1-2,4,6-10,17H,3,5,11-12H2
InChIKeySTBRNLUDJGNDBU-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.96
Rot. Bonds1

About 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one

4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one (PubChem CID 10547045) has the molecular formula C19H17BrN2O and a molecular weight of 369.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one.

Molecular Properties

Compound Name4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
PubChem CID10547045
Molecular FormulaC19H17BrN2O
Molecular Weight369.26 g/mol
Exact Mass368.05
IUPAC Name4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
SMILESO=C1c2ccccc2CCCC12N=NCC2c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O/c20-15-9-7-14(8-10-15)17-12-21-22-19(17)11-3-5-13-4-1-2-6-16(13)18(19)23/h1-2,4,6-10,17H,3,5,11-12H2
InChIKeySTBRNLUDJGNDBU-UHFFFAOYSA-N
XLogP4.96
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4'S)-4'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-3,4-dihydropyrazole]-1-one
CID 7313502
(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933149
(4S,5S)-4-(3-methoxyphenyl)spiro[3,4-dihydropyrazole-5,2'-3H-indene]-1'-one
CID 7200871
(4R,5R)-4-(2-chlorophenyl)spiro[3,4-dihydropyrazole-5,2'-3H-indene]-1'-one
CID 15419876
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200676
(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933143
(3'R,6S)-3'-(2-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-aziridine]-5-one
CID 134956340
4-(4-bromophenyl)-5,5-diphenylspiro[4H-pyrazole-3,2'-indene]-1',3'-dione
CID 134811896
6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 135073257
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
(NE)-N-[(2S)-2-(4-bromophenyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 129409889
(2S,3'S)-3'-(4-fluorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933122

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
The IUPAC name of 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one (CID 10547045) is 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one.
What is the SMILES notation for 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
The canonical SMILES for 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one is O=C1c2ccccc2CCCC12N=NCC2c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
The InChIKey is STBRNLUDJGNDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O/c20-15-9-7-14(8-10-15)17-12-21-22-19(17)11-3-5-13-4-1-2-6-16(13)18(19)23/h1-2,4,6-10,17H,3,5,11-12H2.
What are the key properties of 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one?
4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one has a molecular weight of 369.26 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)spiro[3,4-dihydropyrazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one is sourced from PubChem (CID 10547045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).