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

C32H48BBrN6O4P2 — CID 167690496

IUPAC4-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
SMILESCP(C)(=O)c1cc(Br)ccc1N.Cc1cnn(C)c1-c1ccc(N)c(P(C)(C)=O)c1.Cc1cnn(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H18N3OP.C11H19BN2O2.C8H11BrNOP/c1-9-8-15-16(2)13(9)10-5-6-11(14)12(7-10)18(3,4)17;1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12;1-12(2,11)8-5-6(9)3-4-7(8)10/h5-8H,14H2,1-4H3;7H,1-6H3;3-5H,10H2,1-2H3
InChIKeyWWCVBVCJDJSVLN-UHFFFAOYSA-N
MW733.44 g/mol
LogP5.53
Rot. Bonds4

About 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

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 (PubChem CID 167690496) has the molecular formula C32H48BBrN6O4P2 and a molecular weight of 733.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167690496
Molecular FormulaC32H48BBrN6O4P2
Molecular Weight733.44 g/mol
Exact Mass732.25
IUPAC Name4-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
SMILESCP(C)(=O)c1cc(Br)ccc1N.Cc1cnn(C)c1-c1ccc(N)c(P(C)(C)=O)c1.Cc1cnn(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H18N3OP.C11H19BN2O2.C8H11BrNOP/c1-9-8-15-16(2)13(9)10-5-6-11(14)12(7-10)18(3,4)17;1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12;1-12(2,11)8-5-6(9)3-4-7(8)10/h5-8H,14H2,1-4H3;7H,1-6H3;3-5H,10H2,1-2H3
InChIKeyWWCVBVCJDJSVLN-UHFFFAOYSA-N
XLogP5.53
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.44
LogP ≤ 55.53
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CP(C)(=O)c1cc(Br)ccc1N.Cc1cnn(C)c1-c1ccc(N)c(P(C)(C)=O)c1.Cc1cnn(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is WWCVBVCJDJSVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3OP.C11H19BN2O2.C8H11BrNOP/c1-9-8-15-16(2)13(9)10-5-6-11(14)12(7-10)18(3,4)17;1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12;1-12(2,11)8-5-6(9)3-4-7(8)10/h5-8H,14H2,1-4H3;7H,1-6H3;3-5H,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 733.44 g/mol, XLogP of 5.53, 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-(1,4-dimethylpyrazol-5-yl)aniline;1,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167690496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).