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

C32H52BBrN6O4P2 — CID 167597109

IUPAC4-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
SMILESC.C.CP(C)(=O)c1cc(Br)ccc1N.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H16N3OP.C10H17BN2O2.C8H11BrNOP.2CH4/c1-15-8-10(7-14-15)9-4-5-11(13)12(6-9)17(2,3)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12(2,11)8-5-6(9)3-4-7(8)10;;/h4-8H,13H2,1-3H3;6-7H,1-5H3;3-5H,10H2,1-2H3;2*1H4
InChIKeyJFJZETVOWKBWMH-UHFFFAOYSA-N
MW737.47 g/mol
LogP6.19
Rot. Bonds4

About 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

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 (PubChem CID 167597109) has the molecular formula C32H52BBrN6O4P2 and a molecular weight of 737.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167597109
Molecular FormulaC32H52BBrN6O4P2
Molecular Weight737.47 g/mol
Exact Mass736.28
IUPAC Name4-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
SMILESC.C.CP(C)(=O)c1cc(Br)ccc1N.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H16N3OP.C10H17BN2O2.C8H11BrNOP.2CH4/c1-15-8-10(7-14-15)9-4-5-11(13)12(6-9)17(2,3)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12(2,11)8-5-6(9)3-4-7(8)10;;/h4-8H,13H2,1-3H3;6-7H,1-5H3;3-5H,10H2,1-2H3;2*1H4
InChIKeyJFJZETVOWKBWMH-UHFFFAOYSA-N
XLogP6.19
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.47
LogP ≤ 56.19
H-Bond Donors ≤ 52
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

2-Bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157275260
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
CID 157789645
CID 157789645
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-[3-(4-Bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159689116
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
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-1-methyl-3-phenylpyrazole;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160266379
1-Bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)
CID 164966990
6-Bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 165103615
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CP(C)(=O)c1cc(Br)ccc1N.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 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?
The InChIKey is JFJZETVOWKBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3OP.C10H17BN2O2.C8H11BrNOP.2CH4/c1-15-8-10(7-14-15)9-4-5-11(13)12(6-9)17(2,3)16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12(2,11)8-5-6(9)3-4-7(8)10;;/h4-8H,13H2,1-3H3;6-7H,1-5H3;3-5H,10H2,1-2H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 737.47 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167597109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).