(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C25H18ClN3O6 — CID 2080339

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN3O6/c26-19-8-6-16(7-9-19)23-22(12-28(27-23)20-4-2-1-3-5-20)25(30)34-14-18-11-21(29(31)32)10-17-13-33-15-35-24(17)18/h1-12H,13-15H2
InChIKeyWQEZIXNNHHJDDA-UHFFFAOYSA-N
MW491.89 g/mol
LogP5.32
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2080339) has the molecular formula C25H18ClN3O6 and a molecular weight of 491.89 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2080339
Molecular FormulaC25H18ClN3O6
Molecular Weight491.89 g/mol
Exact Mass491.09
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN3O6/c26-19-8-6-16(7-9-19)23-22(12-28(27-23)20-4-2-1-3-5-20)25(30)34-14-18-11-21(29(31)32)10-17-13-33-15-35-24(17)18/h1-12H,13-15H2
InChIKeyWQEZIXNNHHJDDA-UHFFFAOYSA-N
XLogP5.32
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 55.32
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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 75672141
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 71905357
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18199777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 2080339) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is WQEZIXNNHHJDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O6/c26-19-8-6-16(7-9-19)23-22(12-28(27-23)20-4-2-1-3-5-20)25(30)34-14-18-11-21(29(31)32)10-17-13-33-15-35-24(17)18/h1-12H,13-15H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 491.89 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2080339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).