2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline

C50H46BBrCl3N9O8S3 — CID 167611059

IUPAC2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1ccc(Cl)s1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1ccc(Cl)s1.O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Cl)s1
InChIInChI=1S/C14H23BN2O4.C13H8ClN3O2S.C13H10ClN3S.C10H5BrClNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;14-13-4-3-12(20-13)10-2-1-8(5-11(10)17(18)19)9-6-15-16-7-9;14-13-4-3-12(18-13)10-2-1-8(5-11(10)15)9-6-16-17-7-9;11-6-1-2-7(8(5-6)13(14)15)9-3-4-10(12)16-9/h8-9H,1-7H3;1-7H,(H,15,16);1-7H,15H2,(H,16,17);1-5H
InChIKeyLBDGXFRZAGPZSR-UHFFFAOYSA-N
MW1194.25 g/mol
LogP15.11
Rot. Bonds8

About 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline

2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline (PubChem CID 167611059) has the molecular formula C50H46BBrCl3N9O8S3 and a molecular weight of 1194.25 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
PubChem CID167611059
Molecular FormulaC50H46BBrCl3N9O8S3
Molecular Weight1194.25 g/mol
Exact Mass1191.10
IUPAC Name2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1ccc(Cl)s1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1ccc(Cl)s1.O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Cl)s1
InChIInChI=1S/C14H23BN2O4.C13H8ClN3O2S.C13H10ClN3S.C10H5BrClNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;14-13-4-3-12(20-13)10-2-1-8(5-11(10)17(18)19)9-6-15-16-7-9;14-13-4-3-12(18-13)10-2-1-8(5-11(10)15)9-6-16-17-7-9;11-6-1-2-7(8(5-6)13(14)15)9-3-4-10(12)16-9/h8-9H,1-7H3;1-7H,(H,15,16);1-7H,15H2,(H,16,17);1-5H
InChIKeyLBDGXFRZAGPZSR-UHFFFAOYSA-N
XLogP15.11
TPSA232.24 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.25
LogP ≤ 515.11
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'}

Analyze 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline with MolForge

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Related Compounds

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
CID 167629674
2-(4-bromo-2-nitrophenyl)-5-methylthiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-methylthiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-methylthiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline
CID 167640956
4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline
CID 167642451
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline (CID 167611059) is 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc(-c2cn[nH]c2)ccc1-c1ccc(Cl)s1.O=[N+]([O-])c1cc(-c2cn[nH]c2)ccc1-c1ccc(Cl)s1.O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Cl)s1.
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline?
The InChIKey is LBDGXFRZAGPZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4.C13H8ClN3O2S.C13H10ClN3S.C10H5BrClNO2S/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;14-13-4-3-12(20-13)10-2-1-8(5-11(10)17(18)19)9-6-15-16-7-9;14-13-4-3-12(18-13)10-2-1-8(5-11(10)15)9-6-16-17-7-9;11-6-1-2-7(8(5-6)13(14)15)9-3-4-10(12)16-9/h8-9H,1-7H3;1-7H,(H,15,16);1-7H,15H2,(H,16,17);1-5H.
What are the key properties of 2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline?
2-(4-bromo-2-nitrophenyl)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline has a molecular weight of 1194.25 g/mol, XLogP of 15.11, 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)-5-chlorothiophene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-(5-chlorothiophen-2-yl)-3-nitrophenyl]-1H-pyrazole;2-(5-chlorothiophen-2-yl)-5-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 167611059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).