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

C38H56BBrN6O8P2 — CID 167609602

IUPAC4-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
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CP(C)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C16H22N3O3P.C14H23BN2O4.C8H11BrNOP/c1-16(2,3)22-15(20)19-10-12(9-18-19)11-6-7-13(17)14(8-11)23(4,5)21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-12(2,11)8-5-6(9)3-4-7(8)10/h6-10H,17H2,1-5H3;8-9H,1-7H3;3-5H,10H2,1-2H3
InChIKeyKVXHXSVAKQVUIW-UHFFFAOYSA-N
MW877.56 g/mol
LogP7.41
Rot. Bonds4

About 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

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 (PubChem CID 167609602) has the molecular formula C38H56BBrN6O8P2 and a molecular weight of 877.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167609602
Molecular FormulaC38H56BBrN6O8P2
Molecular Weight877.56 g/mol
Exact Mass876.29
IUPAC Name4-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
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CP(C)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C16H22N3O3P.C14H23BN2O4.C8H11BrNOP/c1-16(2,3)22-15(20)19-10-12(9-18-19)11-6-7-13(17)14(8-11)23(4,5)21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-12(2,11)8-5-6(9)3-4-7(8)10/h6-10H,17H2,1-5H3;8-9H,1-7H3;3-5H,10H2,1-2H3
InChIKeyKVXHXSVAKQVUIW-UHFFFAOYSA-N
XLogP7.41
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.56
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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
tert-butyl N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamate;2,3-dimethylbutan-2-yloxy-[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazol-4-yl]borinic acid;ethane
CID 143464683
tert-butyl N-[[4-bromo-2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazol-3-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
CID 147943864
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-Bromo-4-nitrobenzene;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 159407249
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;1,4-dimethyl-5-(4-propan-2-ylphenyl)pyrazole;1,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159654788
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1cc(-c2ccc(N)c(P(C)(C)=O)c2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CP(C)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 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?
The InChIKey is KVXHXSVAKQVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O3P.C14H23BN2O4.C8H11BrNOP/c1-16(2,3)22-15(20)19-10-12(9-18-19)11-6-7-13(17)14(8-11)23(4,5)21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-12(2,11)8-5-6(9)3-4-7(8)10/h6-10H,17H2,1-5H3;8-9H,1-7H3;3-5H,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 877.56 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167609602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).