(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

C19H14BrN3O6 — CID 55703911

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14BrN3O6/c20-15-10-18-17(27-6-7-28-18)8-12(15)11-29-19(24)16-4-5-22(21-16)13-2-1-3-14(9-13)23(25)26/h1-5,8-10H,6-7,11H2
InChIKeyZZEMFPYSOFZQPB-UHFFFAOYSA-N
MW460.24 g/mol
LogP3.67
Rot. Bonds5

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 55703911) has the molecular formula C19H14BrN3O6 and a molecular weight of 460.24 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
PubChem CID55703911
Molecular FormulaC19H14BrN3O6
Molecular Weight460.24 g/mol
Exact Mass459.01
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H14BrN3O6/c20-15-10-18-17(27-6-7-28-18)8-12(15)11-29-19(24)16-4-5-22(21-16)13-2-1-3-14(9-13)23(25)26/h1-5,8-10H,6-7,11H2
InChIKeyZZEMFPYSOFZQPB-UHFFFAOYSA-N
XLogP3.67
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666372
6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 32709027
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
CID 55373473
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 55667246
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
CID 78902101
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55668873
(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666736

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (CID 55703911) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is O=C(OCc1cc2c(cc1Br)OCCO2)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is ZZEMFPYSOFZQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O6/c20-15-10-18-17(27-6-7-28-18)8-12(15)11-29-19(24)16-4-5-22(21-16)13-2-1-3-14(9-13)23(25)26/h1-5,8-10H,6-7,11H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 460.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 55703911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).