tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C44H62BBrF2N8O6 — CID 160900882

IUPACtert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(-c2cn[nH]c2)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(Br)c1
InChIInChI=1S/C19H25FN4O2.C16H22BrFN2O2.C9H15BN2O2/c1-13-12-23(18(25)26-19(2,3)4)5-6-24(13)17-8-14(7-16(20)9-17)15-10-21-22-11-15;1-11-10-19(15(21)22-16(2,3)4)5-6-20(11)14-8-12(17)7-13(18)9-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h7-11,13H,5-6,12H2,1-4H3,(H,21,22);7-9,11H,5-6,10H2,1-4H3;5-6H,1-4H3,(H,11,12)/t13-;11-;/m00./s1
InChIKeySPMFZRJUXNAYAE-AACOUGHBSA-N
MW927.74 g/mol
LogP8.40
Rot. Bonds4

About tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 160900882) has the molecular formula C44H62BBrF2N8O6 and a molecular weight of 927.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Nametert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID160900882
Molecular FormulaC44H62BBrF2N8O6
Molecular Weight927.74 g/mol
Exact Mass926.40
IUPAC Nametert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(-c2cn[nH]c2)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(Br)c1
InChIInChI=1S/C19H25FN4O2.C16H22BrFN2O2.C9H15BN2O2/c1-13-12-23(18(25)26-19(2,3)4)5-6-24(13)17-8-14(7-16(20)9-17)15-10-21-22-11-15;1-11-10-19(15(21)22-16(2,3)4)5-6-20(11)14-8-12(17)7-13(18)9-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h7-11,13H,5-6,12H2,1-4H3,(H,21,22);7-9,11H,5-6,10H2,1-4H3;5-6H,1-4H3,(H,11,12)/t13-;11-;/m00./s1
InChIKeySPMFZRJUXNAYAE-AACOUGHBSA-N
XLogP8.40
TPSA141.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.74
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

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
3-(4-bromophenyl)-1-[(3-fluorophenyl)methyl]-4-methylimidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);1-[(3-fluorophenyl)methyl]-4-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 161524838
3-(4-bromophenyl)-1-[(3-fluorophenyl)methyl]-4-methylimidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 161687880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 160900882) is tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(-c2cn[nH]c2)c1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is SPMFZRJUXNAYAE-AACOUGHBSA-N. The full InChI is InChI=1S/C19H25FN4O2.C16H22BrFN2O2.C9H15BN2O2/c1-13-12-23(18(25)26-19(2,3)4)5-6-24(13)17-8-14(7-16(20)9-17)15-10-21-22-11-15;1-11-10-19(15(21)22-16(2,3)4)5-6-20(11)14-8-12(17)7-13(18)9-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h7-11,13H,5-6,12H2,1-4H3,(H,21,22);7-9,11H,5-6,10H2,1-4H3;5-6H,1-4H3,(H,11,12)/t13-;11-;/m00./s1.
What are the key properties of tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 927.74 g/mol, XLogP of 8.40, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 160900882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).