2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

C20H19ClN2O — CID 3121719

IUPAC2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESClc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCC2)cc1
InChIInChI=1S/C20H19ClN2O/c21-15-9-7-14(8-10-15)17-13-18-16-5-1-2-6-19(16)24-20(23(18)22-17)11-3-4-12-20/h1-2,5-10,18H,3-4,11-13H2
InChIKeyVJQMUTGVAWNULL-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.15
Rot. Bonds1

About 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (PubChem CID 3121719) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].

Molecular Properties

Compound Name2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
PubChem CID3121719
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESClc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCC2)cc1
InChIInChI=1S/C20H19ClN2O/c21-15-9-7-14(8-10-15)17-13-18-16-5-1-2-6-19(16)24-20(23(18)22-17)11-3-4-12-20/h1-2,5-10,18H,3-4,11-13H2
InChIKeyVJQMUTGVAWNULL-UHFFFAOYSA-N
XLogP5.15
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The IUPAC name of 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (CID 3121719) is 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].
What is the SMILES notation for 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The canonical SMILES for 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is Clc1ccc(C2=NN3C(C2)c2ccccc2OC32CCCC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The InChIKey is VJQMUTGVAWNULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c21-15-9-7-14(8-10-15)17-13-18-16-5-1-2-6-19(16)24-20(23(18)22-17)11-3-4-12-20/h1-2,5-10,18H,3-4,11-13H2.
What are the key properties of 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] has a molecular weight of 338.84 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is sourced from PubChem (CID 3121719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).