4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C36H38BClN10O8 — CID 160982133

IUPAC4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2nccc(Oc3ccc(N)cc3)c2[N+](=O)[O-])cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(Oc2ccnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N5O3.C11H8ClN3O3.C10H17BN2O2/c1-19-9-10(8-18-19)14-15(20(21)22)13(6-7-17-14)23-12-4-2-11(16)3-5-12;12-11-10(15(16)17)9(5-6-14-11)18-8-3-1-7(13)2-4-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-9H,16H2,1H3;1-6H,13H2;6-7H,1-5H3
InChIKeySZQOZHUDDFGTGD-UHFFFAOYSA-N
MW785.03 g/mol
LogP6.50
Rot. Bonds8

About 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160982133) has the molecular formula C36H38BClN10O8 and a molecular weight of 785.03 g/mol. Its IUPAC name is 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160982133
Molecular FormulaC36H38BClN10O8
Molecular Weight785.03 g/mol
Exact Mass784.27
IUPAC Name4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2nccc(Oc3ccc(N)cc3)c2[N+](=O)[O-])cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(Oc2ccnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N5O3.C11H8ClN3O3.C10H17BN2O2/c1-19-9-10(8-18-19)14-15(20(21)22)13(6-7-17-14)23-12-4-2-11(16)3-5-12;12-11-10(15(16)17)9(5-6-14-11)18-8-3-1-7(13)2-4-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-9H,16H2,1H3;1-6H,13H2;6-7H,1-5H3
InChIKeySZQOZHUDDFGTGD-UHFFFAOYSA-N
XLogP6.50
TPSA236.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.03
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160982133) is 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2nccc(Oc3ccc(N)cc3)c2[N+](=O)[O-])cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(Oc2ccnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is SZQOZHUDDFGTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3.C11H8ClN3O3.C10H17BN2O2/c1-19-9-10(8-18-19)14-15(20(21)22)13(6-7-17-14)23-12-4-2-11(16)3-5-12;12-11-10(15(16)17)9(5-6-14-11)18-8-3-1-7(13)2-4-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-9H,16H2,1H3;1-6H,13H2;6-7H,1-5H3.
What are the key properties of 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 785.03 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160982133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).