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

C38H55BBrN5O4 — CID 159654788

IUPACtert-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
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1cnn(C)c1-c1ccc(C(C)C)cc1.Cc1cnn(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18N2.C13H18BrNO2.C11H19BN2O2/c1-10(2)12-5-7-13(8-6-12)14-11(3)9-15-16(14)4;1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12/h5-10H,1-4H3;5-9H,1-4H3,(H,15,16);7H,1-6H3/t;9-;/m.0./s1
InChIKeyMSANPLLLLMZZLG-QKWFRNNBSA-N
MW736.61 g/mol
LogP8.58
Rot. Bonds5

About 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

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 (PubChem CID 159654788) has the molecular formula C38H55BBrN5O4 and a molecular weight of 736.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159654788
Molecular FormulaC38H55BBrN5O4
Molecular Weight736.61 g/mol
Exact Mass735.35
IUPAC Nametert-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
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1cnn(C)c1-c1ccc(C(C)C)cc1.Cc1cnn(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18N2.C13H18BrNO2.C11H19BN2O2/c1-10(2)12-5-7-13(8-6-12)14-11(3)9-15-16(14)4;1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12/h5-10H,1-4H3;5-9H,1-4H3,(H,15,16);7H,1-6H3/t;9-;/m.0./s1
InChIKeyMSANPLLLLMZZLG-QKWFRNNBSA-N
XLogP8.58
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.61
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-pyrazol-5-yl]methyl]-N-[3-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]phenyl]carbamate
CID 143464979
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
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-Benzylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine;1-benzyl-4-(4-propylphenyl)pyrazole;2-[4-(1-benzylpyrazol-4-yl)phenyl]ethanamine;1-bromo-4-propylbenzene;hydrochloride
CID 161604041
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1cnn(C)c1-c1ccc(C(C)C)cc1.Cc1cnn(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is MSANPLLLLMZZLG-QKWFRNNBSA-N. The full InChI is InChI=1S/C14H18N2.C13H18BrNO2.C11H19BN2O2/c1-10(2)12-5-7-13(8-6-12)14-11(3)9-15-16(14)4;1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12/h5-10H,1-4H3;5-9H,1-4H3,(H,15,16);7H,1-6H3/t;9-;/m.0./s1.
What are the key properties of 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?
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 has a molecular weight of 736.61 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159654788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).