2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H15Cl2N3O5 — CID 4917474

IUPAC2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc(Cl)c(C2Oc3ccc(Cl)cc3C3CC(c4ccc5c(c4)OCO5)=NN32)c1
InChIInChI=1S/C23H15Cl2N3O5/c24-13-2-6-20-16(8-13)19-10-18(12-1-5-21-22(7-12)32-11-31-21)26-27(19)23(33-20)15-9-14(28(29)30)3-4-17(15)25/h1-9,19,23H,10-11H2
InChIKeyCFHCJBNUSCKKNS-UHFFFAOYSA-N
MW484.30 g/mol
LogP5.87
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4917474) has the molecular formula C23H15Cl2N3O5 and a molecular weight of 484.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4917474
Molecular FormulaC23H15Cl2N3O5
Molecular Weight484.30 g/mol
Exact Mass483.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc(Cl)c(C2Oc3ccc(Cl)cc3C3CC(c4ccc5c(c4)OCO5)=NN32)c1
InChIInChI=1S/C23H15Cl2N3O5/c24-13-2-6-20-16(8-13)19-10-18(12-1-5-21-22(7-12)32-11-31-21)26-27(19)23(33-20)15-9-14(28(29)30)3-4-17(15)25/h1-9,19,23H,10-11H2
InChIKeyCFHCJBNUSCKKNS-UHFFFAOYSA-N
XLogP5.87
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4917474) is 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1ccc(Cl)c(C2Oc3ccc(Cl)cc3C3CC(c4ccc5c(c4)OCO5)=NN32)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CFHCJBNUSCKKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O5/c24-13-2-6-20-16(8-13)19-10-18(12-1-5-21-22(7-12)32-11-31-21)26-27(19)23(33-20)15-9-14(28(29)30)3-4-17(15)25/h1-9,19,23H,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 484.30 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4917474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).