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

C28H46BBrN6O4P2 — CID 167564516

IUPAC4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane
SMILESC.C.CCn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.CCn1cc(B(O)O)cn1.CP(C)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H18N3OP.C8H11BrNOP.C5H9BN2O2.2CH4/c1-4-16-9-11(8-15-16)10-5-6-12(14)13(7-10)18(2,3)17;1-12(2,11)8-5-6(9)3-4-7(8)10;1-2-8-4-5(3-7-8)6(9)10;;/h5-9H,4,14H2,1-3H3;3-5H,10H2,1-2H3;3-4,9-10H,2H2,1H3;2*1H4
InChIKeyFCHOLYHZMGDEPO-UHFFFAOYSA-N
MW683.38 g/mol
LogP4.53
Rot. Bonds6

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

4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane (PubChem CID 167564516) has the molecular formula C28H46BBrN6O4P2 and a molecular weight of 683.38 g/mol. Its IUPAC name is 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane.

Molecular Properties

Compound Name4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane
PubChem CID167564516
Molecular FormulaC28H46BBrN6O4P2
Molecular Weight683.38 g/mol
Exact Mass682.23
IUPAC Name4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane
SMILESC.C.CCn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.CCn1cc(B(O)O)cn1.CP(C)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H18N3OP.C8H11BrNOP.C5H9BN2O2.2CH4/c1-4-16-9-11(8-15-16)10-5-6-12(14)13(7-10)18(2,3)17;1-12(2,11)8-5-6(9)3-4-7(8)10;1-2-8-4-5(3-7-8)6(9)10;;/h5-9H,4,14H2,1-3H3;3-5H,10H2,1-2H3;3-4,9-10H,2H2,1H3;2*1H4
InChIKeyFCHOLYHZMGDEPO-UHFFFAOYSA-N
XLogP4.53
TPSA162.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.38
LogP ≤ 54.53
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
1-(4-Bromophenyl)pyrazole;1-[4-(4-methylphenyl)phenyl]pyrazole
CID 159983021
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-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-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-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane?
The IUPAC name of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane (CID 167564516) is 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane.
What is the SMILES notation for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane?
The canonical SMILES for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane is C.C.CCn1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.CCn1cc(B(O)O)cn1.CP(C)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane?
The InChIKey is FCHOLYHZMGDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3OP.C8H11BrNOP.C5H9BN2O2.2CH4/c1-4-16-9-11(8-15-16)10-5-6-12(14)13(7-10)18(2,3)17;1-12(2,11)8-5-6(9)3-4-7(8)10;1-2-8-4-5(3-7-8)6(9)10;;/h5-9H,4,14H2,1-3H3;3-5H,10H2,1-2H3;3-4,9-10H,2H2,1H3;2*1H4.
What are the key properties of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane?
4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane has a molecular weight of 683.38 g/mol, XLogP of 4.53, 6 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-ethylpyrazol-4-yl)aniline;(1-ethylpyrazol-4-yl)boronic acid;methane is sourced from PubChem (CID 167564516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).