1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline

C51H53BBrN11O8 — CID 167666872

IUPAC1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline
SMILESCC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.Nc1cc(-c2cn[nH]c2)ccc1-n1cccc1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-n1cccc1.O=[N+]([O-])c1cc(Br)ccc1-n1cccc1
InChIInChI=1S/C15H24BNO4.C13H10N4O2.C13H12N4.C10H7BrN2O2/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;18-17(19)13-7-10(11-8-14-15-9-11)3-4-12(13)16-5-1-2-6-16;14-12-7-10(11-8-15-16-9-11)3-4-13(12)17-5-1-2-6-17;11-8-3-4-9(10(7-8)13(14)15)12-5-1-2-6-12/h8-10H,1-7H3;1-9H,(H,14,15);1-9H,14H2,(H,15,16);1-7H
InChIKeySTRJWERVJICUFS-UHFFFAOYSA-N
MW1038.77 g/mol
LogP10.94
Rot. Bonds8

About 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline

1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline (PubChem CID 167666872) has the molecular formula C51H53BBrN11O8 and a molecular weight of 1038.77 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline
PubChem CID167666872
Molecular FormulaC51H53BBrN11O8
Molecular Weight1038.77 g/mol
Exact Mass1037.34
IUPAC Name1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline
SMILESCC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.Nc1cc(-c2cn[nH]c2)ccc1-n1cccc1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-n1cccc1.O=[N+]([O-])c1cc(Br)ccc1-n1cccc1
InChIInChI=1S/C15H24BNO4.C13H10N4O2.C13H12N4.C10H7BrN2O2/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;18-17(19)13-7-10(11-8-14-15-9-11)3-4-12(13)16-5-1-2-6-16;14-12-7-10(11-8-15-16-9-11)3-4-13(12)17-5-1-2-6-17;11-8-3-4-9(10(7-8)13(14)15)12-5-1-2-6-12/h8-10H,1-7H3;1-9H,(H,14,15);1-9H,14H2,(H,15,16);1-7H
InChIKeySTRJWERVJICUFS-UHFFFAOYSA-N
XLogP10.94
TPSA234.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.77
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline with MolForge

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Related Compounds

1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159152713
1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrosophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161906230
1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;methane;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 162250149
1-bromo-4-nitrobenzene;tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;ethane;4-(4-nitrophenyl)-1H-pyrazole;1H-pyrazol-4-ylboronic acid
CID 163527085
2-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-2-ylaniline
CID 167554797
3-(4-bromo-2-nitrophenyl)pyridine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine;5-(1H-pyrazol-4-yl)-2-pyridin-3-ylaniline
CID 167607004

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline (CID 167666872) is 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline is CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.Nc1cc(-c2cn[nH]c2)ccc1-n1cccc1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-n1cccc1.O=[N+]([O-])c1cc(Br)ccc1-n1cccc1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline?
The InChIKey is STRJWERVJICUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4.C13H10N4O2.C13H12N4.C10H7BrN2O2/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;18-17(19)13-7-10(11-8-14-15-9-11)3-4-12(13)16-5-1-2-6-16;14-12-7-10(11-8-15-16-9-11)3-4-13(12)17-5-1-2-6-17;11-8-3-4-9(10(7-8)13(14)15)12-5-1-2-6-12/h8-10H,1-7H3;1-9H,(H,14,15);1-9H,14H2,(H,15,16);1-7H.
What are the key properties of 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline?
1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline has a molecular weight of 1038.77 g/mol, XLogP of 10.94, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)pyrrole;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-(3-nitro-4-pyrrol-1-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-pyrrol-1-ylaniline is sourced from PubChem (CID 167666872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).