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

C33H54BBrN6O4P2 — CID 167611746

IUPAC4-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
SMILESC.C.Cc1c(Br)ccc(N)c1P(C)(C)=O.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H16N3OP.C10H17BN2O2.C9H13BrNOP.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;1-6-7(10)4-5-8(11)9(6)13(2,3)12;;/h4-8H,13H2,1-3H3;6-7H,1-5H3;4-5H,11H2,1-3H3;2*1H4
InChIKeyLDPINTTXGSKDLG-UHFFFAOYSA-N
MW751.50 g/mol
LogP6.50
Rot. Bonds4

About 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

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 (PubChem CID 167611746) has the molecular formula C33H54BBrN6O4P2 and a molecular weight of 751.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167611746
Molecular FormulaC33H54BBrN6O4P2
Molecular Weight751.50 g/mol
Exact Mass750.30
IUPAC Name4-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
SMILESC.C.Cc1c(Br)ccc(N)c1P(C)(C)=O.Cn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H16N3OP.C10H17BN2O2.C9H13BrNOP.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;1-6-7(10)4-5-8(11)9(6)13(2,3)12;;/h4-8H,13H2,1-3H3;6-7H,1-5H3;4-5H,11H2,1-3H3;2*1H4
InChIKeyLDPINTTXGSKDLG-UHFFFAOYSA-N
XLogP6.50
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.50
LogP ≤ 56.50
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

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
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
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-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;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;(1-methylpyrazol-4-yl)boronic acid
CID 167597743
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-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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.Cc1c(Br)ccc(N)c1P(C)(C)=O.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-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?
The InChIKey is LDPINTTXGSKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3OP.C10H17BN2O2.C9H13BrNOP.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;1-6-7(10)4-5-8(11)9(6)13(2,3)12;;/h4-8H,13H2,1-3H3;6-7H,1-5H3;4-5H,11H2,1-3H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 751.50 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167611746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).