4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid

C26H42BBrN6O4P2 — CID 167597743

IUPAC4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid
SMILESC.C.CP(C)(=O)c1cc(Br)ccc1N.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B(O)O)cn1
InChIInChI=1S/C12H16N3OP.C8H11BrNOP.C4H7BN2O2.2CH4/c1-15-8-10(7-14-15)9-4-5-11(13)12(6-9)17(2,3)16;1-12(2,11)8-5-6(9)3-4-7(8)10;1-7-3-4(2-6-7)5(8)9;;/h4-8H,13H2,1-3H3;3-5H,10H2,1-2H3;2-3,8-9H,1H3;2*1H4
InChIKeyJHTATUHJHJKVPC-UHFFFAOYSA-N
MW655.32 g/mol
LogP3.57
Rot. Bonds4

About 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid

4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid (PubChem CID 167597743) has the molecular formula C26H42BBrN6O4P2 and a molecular weight of 655.32 g/mol. Its IUPAC name is 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Name4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid
PubChem CID167597743
Molecular FormulaC26H42BBrN6O4P2
Molecular Weight655.32 g/mol
Exact Mass654.20
IUPAC Name4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid
SMILESC.C.CP(C)(=O)c1cc(Br)ccc1N.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B(O)O)cn1
InChIInChI=1S/C12H16N3OP.C8H11BrNOP.C4H7BN2O2.2CH4/c1-15-8-10(7-14-15)9-4-5-11(13)12(6-9)17(2,3)16;1-12(2,11)8-5-6(9)3-4-7(8)10;1-7-3-4(2-6-7)5(8)9;;/h4-8H,13H2,1-3H3;3-5H,10H2,1-2H3;2-3,8-9H,1H3;2*1H4
InChIKeyJHTATUHJHJKVPC-UHFFFAOYSA-N
XLogP3.57
TPSA162.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.32
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2-propan-2-ylaniline;(1-methylpyrazol-4-yl)boronic acid;5-(1-methylpyrazol-4-yl)-2-propan-2-ylaniline
CID 157831457
3-Bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159118213
1-(4-Bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid
CID 159652019
3-Bromoaniline;methane;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160108964
4-Bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane
CID 167564516
3-Bromo-1,5-dimethylpyrazole;2-dimethylphosphoryl-4-(1,5-dimethylpyrazol-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
CID 167582472
4-Bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167597109
4-(4-Amino-3-dimethylphosphorylphenyl)-1-methylpyrazole-3-carbonitrile;4-bromo-1-methylpyrazole-3-carbonitrile;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 167597297
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
4-Bromo-2-dimethylphosphoryl-3-methylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167611746
4-Bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine
CID 167653679
4-Bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1,4-dimethylpyrazol-5-yl)aniline;1,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167690496

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid?
The IUPAC name of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid (CID 167597743) is 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid.
What is the SMILES notation for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid?
The canonical SMILES for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid is C.C.CP(C)(=O)c1cc(Br)ccc1N.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B(O)O)cn1.
What is the InChIKey of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid?
The InChIKey is JHTATUHJHJKVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3OP.C8H11BrNOP.C4H7BN2O2.2CH4/c1-15-8-10(7-14-15)9-4-5-11(13)12(6-9)17(2,3)16;1-12(2,11)8-5-6(9)3-4-7(8)10;1-7-3-4(2-6-7)5(8)9;;/h4-8H,13H2,1-3H3;3-5H,10H2,1-2H3;2-3,8-9H,1H3;2*1H4.
What are the key properties of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid?
4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid has a molecular weight of 655.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 167597743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).