2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

C20H17BrCl2N2O — CID 5000034

IUPAC2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESClc1cc(Cl)c2c(c1)C1CC(c3ccc(Br)cc3)=NN1C1(CCCC1)O2
InChIInChI=1S/C20H17BrCl2N2O/c21-13-5-3-12(4-6-13)17-11-18-15-9-14(22)10-16(23)19(15)26-20(25(18)24-17)7-1-2-8-20/h3-6,9-10,18H,1-2,7-8,11H2
InChIKeySHELUANPBAUGEO-UHFFFAOYSA-N
MW452.18 g/mol
LogP6.57
Rot. Bonds1

About 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (PubChem CID 5000034) has the molecular formula C20H17BrCl2N2O and a molecular weight of 452.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].

Molecular Properties

Compound Name2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
PubChem CID5000034
Molecular FormulaC20H17BrCl2N2O
Molecular Weight452.18 g/mol
Exact Mass449.99
IUPAC Name2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESClc1cc(Cl)c2c(c1)C1CC(c3ccc(Br)cc3)=NN1C1(CCCC1)O2
InChIInChI=1S/C20H17BrCl2N2O/c21-13-5-3-12(4-6-13)17-11-18-15-9-14(22)10-16(23)19(15)26-20(25(18)24-17)7-1-2-8-20/h3-6,9-10,18H,1-2,7-8,11H2
InChIKeySHELUANPBAUGEO-UHFFFAOYSA-N
XLogP6.57
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.18
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(10bR)-2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 51648961
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 4261286
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808
9-bromo-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836181
(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233090
(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51982469

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The IUPAC name of 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (CID 5000034) is 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].
What is the SMILES notation for 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The canonical SMILES for 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is Clc1cc(Cl)c2c(c1)C1CC(c3ccc(Br)cc3)=NN1C1(CCCC1)O2.
What is the InChIKey of 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The InChIKey is SHELUANPBAUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N2O/c21-13-5-3-12(4-6-13)17-11-18-15-9-14(22)10-16(23)19(15)26-20(25(18)24-17)7-1-2-8-20/h3-6,9-10,18H,1-2,7-8,11H2.
What are the key properties of 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] has a molecular weight of 452.18 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is sourced from PubChem (CID 5000034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).