3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C36H51B2BrN4O4 — CID 159480011

IUPAC3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESBrCCCc1ccccc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(CCCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H25BN2O2.C9H15BN2O2.C9H11Br/c1-17(2)18(3,4)23-19(22-17)16-13-20-21(14-16)12-8-11-15-9-6-5-7-10-15;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-4-7-9-5-2-1-3-6-9/h5-7,9-10,13-14H,8,11-12H2,1-4H3;5-6H,1-4H3,(H,11,12);1-3,5-6H,4,7-8H2
InChIKeyLWWQICQVGPXIIS-UHFFFAOYSA-N
MW705.36 g/mol
LogP6.54
Rot. Bonds9

About 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159480011) has the molecular formula C36H51B2BrN4O4 and a molecular weight of 705.36 g/mol. Its IUPAC name is 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID159480011
Molecular FormulaC36H51B2BrN4O4
Molecular Weight705.36 g/mol
Exact Mass704.33
IUPAC Name3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESBrCCCc1ccccc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(CCCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H25BN2O2.C9H15BN2O2.C9H11Br/c1-17(2)18(3,4)23-19(22-17)16-13-20-21(14-16)12-8-11-15-9-6-5-7-10-15;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-4-7-9-5-2-1-3-6-9/h5-7,9-10,13-14H,8,11-12H2,1-4H3;5-6H,1-4H3,(H,11,12);1-3,5-6H,4,7-8H2
InChIKeyLWWQICQVGPXIIS-UHFFFAOYSA-N
XLogP6.54
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.36
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole
CID 144611858
tert-butyl-diphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]silane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157133258
3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157409947
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158490940
1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158684286
4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 159036291
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
CID 159504543
1-Benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160019008
3-Methyl-1-(1-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;5-methyl-1-(1-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160274242
5-Bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160300965
5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160588934
4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 160673561

Frequently Asked Questions

What is the IUPAC name of 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159480011) is 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is BrCCCc1ccccc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(CCCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is LWWQICQVGPXIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2.C9H15BN2O2.C9H11Br/c1-17(2)18(3,4)23-19(22-17)16-13-20-21(14-16)12-8-11-15-9-6-5-7-10-15;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-4-7-9-5-2-1-3-6-9/h5-7,9-10,13-14H,8,11-12H2,1-4H3;5-6H,1-4H3,(H,11,12);1-3,5-6H,4,7-8H2.
What are the key properties of 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 705.36 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159480011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).