tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane

C54H62BBrF2N8O10 — CID 157372648

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane
SMILESC.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)C1CN(c2ccc(Br)cc2)C(=O)N1Cc1cccc(F)c1.O=C(O)C1CN(c2ccc(-c3cn[nH]c3)cc2)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C20H17FN4O3.C19H18BrFN2O3.C14H23BN2O4.CH4/c21-16-3-1-2-13(8-16)11-25-18(19(26)27)12-24(20(25)28)17-6-4-14(5-7-17)15-9-22-23-10-15;1-2-26-18(24)17-12-22(16-8-6-14(20)7-9-16)19(25)23(17)11-13-4-3-5-15(21)10-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;/h1-10,18H,11-12H2,(H,22,23)(H,26,27);3-10,17H,2,11-12H2,1H3;8-9H,1-7H3;1H4
InChIKeyBJYGADNVIMUGSA-UHFFFAOYSA-N
MW1111.85 g/mol
LogP9.67
Rot. Bonds11

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane (PubChem CID 157372648) has the molecular formula C54H62BBrF2N8O10 and a molecular weight of 1111.85 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane
PubChem CID157372648
Molecular FormulaC54H62BBrF2N8O10
Molecular Weight1111.85 g/mol
Exact Mass1110.38
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane
SMILESC.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)C1CN(c2ccc(Br)cc2)C(=O)N1Cc1cccc(F)c1.O=C(O)C1CN(c2ccc(-c3cn[nH]c3)cc2)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C20H17FN4O3.C19H18BrFN2O3.C14H23BN2O4.CH4/c21-16-3-1-2-13(8-16)11-25-18(19(26)27)12-24(20(25)28)17-6-4-14(5-7-17)15-9-22-23-10-15;1-2-26-18(24)17-12-22(16-8-6-14(20)7-9-16)19(25)23(17)11-13-4-3-5-15(21)10-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;/h1-10,18H,11-12H2,(H,22,23)(H,26,27);3-10,17H,2,11-12H2,1H3;8-9H,1-7H3;1H4
InChIKeyBJYGADNVIMUGSA-UHFFFAOYSA-N
XLogP9.67
TPSA201.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.85
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane with MolForge

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 158808416
3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 158849563
1-Benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-2-oxoimidazolidin-1-yl)phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(carbon dioxide);methane
CID 161241363
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
1-benzyl-3-(4-bromophenyl)-4-(hydroxymethyl)imidazolidin-2-one;1-benzyl-4-(hydroxymethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methane
CID 162206420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane (CID 157372648) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane is C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)C1CN(c2ccc(Br)cc2)C(=O)N1Cc1cccc(F)c1.O=C(O)C1CN(c2ccc(-c3cn[nH]c3)cc2)C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane?
The InChIKey is BJYGADNVIMUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3.C19H18BrFN2O3.C14H23BN2O4.CH4/c21-16-3-1-2-13(8-16)11-25-18(19(26)27)12-24(20(25)28)17-6-4-14(5-7-17)15-9-22-23-10-15;1-2-26-18(24)17-12-22(16-8-6-14(20)7-9-16)19(25)23(17)11-13-4-3-5-15(21)10-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;/h1-10,18H,11-12H2,(H,22,23)(H,26,27);3-10,17H,2,11-12H2,1H3;8-9H,1-7H3;1H4.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane has a molecular weight of 1111.85 g/mol, XLogP of 9.67, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethyl 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate;3-[(3-fluorophenyl)methyl]-2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid;methane is sourced from PubChem (CID 157372648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).