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

C34H56BBrN6O4P2 — CID 167582472

IUPAC3-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
SMILESC.C.CC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.Cc1cc(-c2ccc(N)c(P(C)(C)=O)c2)nn1C.Cc1cc(Br)nn1C
InChIInChI=1S/C14H23BNO3P.C13H18N3OP.C5H7BrN2.2CH4/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-9-7-12(15-16(9)2)10-5-6-11(14)13(8-10)18(3,4)17;1-4-3-5(6)7-8(4)2;;/h7-9H,16H2,1-6H3;5-8H,14H2,1-4H3;3H,1-2H3;2*1H4
InChIKeyHIYVSCNNWCMEFH-UHFFFAOYSA-N
MW765.52 g/mol
LogP6.80
Rot. Bonds4

About 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

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 (PubChem CID 167582472) has the molecular formula C34H56BBrN6O4P2 and a molecular weight of 765.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID167582472
Molecular FormulaC34H56BBrN6O4P2
Molecular Weight765.52 g/mol
Exact Mass764.31
IUPAC Name3-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
SMILESC.C.CC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.Cc1cc(-c2ccc(N)c(P(C)(C)=O)c2)nn1C.Cc1cc(Br)nn1C
InChIInChI=1S/C14H23BNO3P.C13H18N3OP.C5H7BrN2.2CH4/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-9-7-12(15-16(9)2)10-5-6-11(14)13(8-10)18(3,4)17;1-4-3-5(6)7-8(4)2;;/h7-9H,16H2,1-6H3;5-8H,14H2,1-4H3;3H,1-2H3;2*1H4
InChIKeyHIYVSCNNWCMEFH-UHFFFAOYSA-N
XLogP6.80
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.52
LogP ≤ 56.80
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

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-(1,4-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1(C)OB(c2ccc(N)c(P(C)(C)=O)c2)OC1(C)C.Cc1cc(-c2ccc(N)c(P(C)(C)=O)c2)nn1C.Cc1cc(Br)nn1C.
What is the InChIKey of 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?
The InChIKey is HIYVSCNNWCMEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BNO3P.C13H18N3OP.C5H7BrN2.2CH4/c1-13(2)14(3,4)19-15(18-13)10-7-8-11(16)12(9-10)20(5,6)17;1-9-7-12(15-16(9)2)10-5-6-11(14)13(8-10)18(3,4)17;1-4-3-5(6)7-8(4)2;;/h7-9H,16H2,1-6H3;5-8H,14H2,1-4H3;3H,1-2H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 765.52 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167582472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).