4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C26H32BBrCl2N6O2 — CID 159438804

IUPAC4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.Cn1cc(-c2cccc(N)c2Cl)cn1.Cn1cc(Br)cn1
InChIInChI=1S/C12H17BClNO2.C10H10ClN3.C4H5BrN2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11;1-7-3-4(5)2-6-7/h5-7H,15H2,1-4H3;2-6H,12H2,1H3;2-3H,1H3
InChIKeyLRXITMSPCUKCFL-UHFFFAOYSA-N
MW622.20 g/mol
LogP5.73
Rot. Bonds2

About 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159438804) has the molecular formula C26H32BBrCl2N6O2 and a molecular weight of 622.20 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID159438804
Molecular FormulaC26H32BBrCl2N6O2
Molecular Weight622.20 g/mol
Exact Mass620.12
IUPAC Name4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.Cn1cc(-c2cccc(N)c2Cl)cn1.Cn1cc(Br)cn1
InChIInChI=1S/C12H17BClNO2.C10H10ClN3.C4H5BrN2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11;1-7-3-4(5)2-6-7/h5-7H,15H2,1-4H3;2-6H,12H2,1H3;2-3H,1H3
InChIKeyLRXITMSPCUKCFL-UHFFFAOYSA-N
XLogP5.73
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159438804) is 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cccc(N)c2Cl)OC1(C)C.Cn1cc(-c2cccc(N)c2Cl)cn1.Cn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is LRXITMSPCUKCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BClNO2.C10H10ClN3.C4H5BrN2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(15)10(8)14;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11;1-7-3-4(5)2-6-7/h5-7H,15H2,1-4H3;2-6H,12H2,1H3;2-3H,1H3.
What are the key properties of 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 622.20 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrazole;2-chloro-3-(1-methylpyrazol-4-yl)aniline;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159438804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).