1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C34H42BBrN6O10 — CID 159407249

IUPAC1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C14H23BN2O4.C14H15N3O4.C6H4BrNO2/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;7-5-1-3-6(4-2-5)8(9)10/h8-9H,1-7H3;4-9H,1-3H3;1-4H
InChIKeyLOCQBJLPRPRPDP-UHFFFAOYSA-N
MW785.46 g/mol
LogP7.56
Rot. Bonds4

About 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 159407249) has the molecular formula C34H42BBrN6O10 and a molecular weight of 785.46 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID159407249
Molecular FormulaC34H42BBrN6O10
Molecular Weight785.46 g/mol
Exact Mass784.22
IUPAC Name1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C14H23BN2O4.C14H15N3O4.C6H4BrNO2/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;7-5-1-3-6(4-2-5)8(9)10/h8-9H,1-7H3;4-9H,1-3H3;1-4H
InChIKeyLOCQBJLPRPRPDP-UHFFFAOYSA-N
XLogP7.56
TPSA192.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.46
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate;ethane
CID 143461157
Tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate
CID 158822034
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
tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;tert-butyl N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
CID 159811724
1-Benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-2-oxoimidazolidin-1-yl)phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);methane
CID 161241363
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
5-Bromo-1,2-difluoro-3-nitrobenzene;4-(3,4-difluoro-5-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161970090
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
4-Bromo-2-dimethylphosphorylaniline;tert-butyl 4-(4-amino-3-dimethylphosphorylphenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 167609602

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 159407249) is 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=[N+]([O-])c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is LOCQBJLPRPRPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4.C14H15N3O4.C6H4BrNO2/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;7-5-1-3-6(4-2-5)8(9)10/h8-9H,1-7H3;4-9H,1-3H3;1-4H.
What are the key properties of 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 785.46 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 159407249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).