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

C50H49BBrN9O8S3 — CID 167674853

IUPAC2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1cccs1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1cccs1.O=[N+]([O-])c1cc(Br)ccc1-c1cccs1
InChIInChI=1S/C14H23BN2O4.C13H9N3O2S.C13H11N3S.C10H6BrNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;17-16(18)12-6-9(10-7-14-15-8-10)3-4-11(12)13-2-1-5-19-13;14-12-6-9(10-7-15-16-8-10)3-4-11(12)13-2-1-5-17-13;11-7-3-4-8(9(6-7)12(13)14)10-2-1-5-15-10/h8-9H,1-7H3;1-8H,(H,14,15);1-8H,14H2,(H,15,16);1-6H
InChIKeyUQSXZZOWWBYBJJ-UHFFFAOYSA-N
MW1090.91 g/mol
LogP13.15
Rot. Bonds8

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

2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline (PubChem CID 167674853) has the molecular formula C50H49BBrN9O8S3 and a molecular weight of 1090.91 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline
PubChem CID167674853
Molecular FormulaC50H49BBrN9O8S3
Molecular Weight1090.91 g/mol
Exact Mass1089.21
IUPAC Name2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1cccs1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1cccs1.O=[N+]([O-])c1cc(Br)ccc1-c1cccs1
InChIInChI=1S/C14H23BN2O4.C13H9N3O2S.C13H11N3S.C10H6BrNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;17-16(18)12-6-9(10-7-14-15-8-10)3-4-11(12)13-2-1-5-19-13;14-12-6-9(10-7-15-16-8-10)3-4-11(12)13-2-1-5-17-13;11-7-3-4-8(9(6-7)12(13)14)10-2-1-5-15-10/h8-9H,1-7H3;1-8H,(H,14,15);1-8H,14H2,(H,15,16);1-6H
InChIKeyUQSXZZOWWBYBJJ-UHFFFAOYSA-N
XLogP13.15
TPSA232.24 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.91
LogP ≤ 513.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

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CID 162250149
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2-(4-bromo-2-nitrophenyl)-5-fluorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-fluorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-fluorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
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CID 167691472

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline (CID 167674853) is 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1cccs1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1cccs1.O=[N+]([O-])c1cc(Br)ccc1-c1cccs1.
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline?
The InChIKey is UQSXZZOWWBYBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4.C13H9N3O2S.C13H11N3S.C10H6BrNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;17-16(18)12-6-9(10-7-14-15-8-10)3-4-11(12)13-2-1-5-19-13;14-12-6-9(10-7-15-16-8-10)3-4-11(12)13-2-1-5-17-13;11-7-3-4-8(9(6-7)12(13)14)10-2-1-5-15-10/h8-9H,1-7H3;1-8H,(H,14,15);1-8H,14H2,(H,15,16);1-6H.
What are the key properties of 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline?
2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline has a molecular weight of 1090.91 g/mol, XLogP of 13.15, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenyl)thiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-thiophen-2-ylphenyl)-1H-pyrazole;5-(1H-pyrazol-4-yl)-2-thiophen-2-ylaniline is sourced from PubChem (CID 167674853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).