tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene

C62H77BBr2N8O13 — CID 161167041

IUPACtert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)C(Br)CNc1ccc(Br)cc1.CCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1.Cc1cccc(CN=C=O)c1
InChIInChI=1S/C28H32N4O6.C14H23BN2O4.C11H13Br2NO2.C9H9NO/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-16-11(15)10(13)7-14-9-5-3-8(12)4-6-9;1-8-3-2-4-9(5-8)6-10-7-11/h7-15,17,24H,6,16,18H2,1-5H3;8-9H,1-7H3;3-6,10,14H,2,7H2,1H3;2-5H,6H2,1H3
InChIKeyUQRIBFDKTNPZQR-UHFFFAOYSA-N
MW1312.96 g/mol
LogP11.70
Rot. Bonds15

About tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene

tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene (PubChem CID 161167041) has the molecular formula C62H77BBr2N8O13 and a molecular weight of 1312.96 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene
PubChem CID161167041
Molecular FormulaC62H77BBr2N8O13
Molecular Weight1312.96 g/mol
Exact Mass1310.41
IUPAC Nametert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)C(Br)CNc1ccc(Br)cc1.CCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1.Cc1cccc(CN=C=O)c1
InChIInChI=1S/C28H32N4O6.C14H23BN2O4.C11H13Br2NO2.C9H9NO/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-16-11(15)10(13)7-14-9-5-3-8(12)4-6-9;1-8-3-2-4-9(5-8)6-10-7-11/h7-15,17,24H,6,16,18H2,1-5H3;8-9H,1-7H3;3-6,10,14H,2,7H2,1H3;2-5H,6H2,1H3
InChIKeyUQRIBFDKTNPZQR-UHFFFAOYSA-N
XLogP11.70
TPSA233.54 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.96
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene?
The IUPAC name of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene (CID 161167041) is tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene.
What is the SMILES notation for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene?
The canonical SMILES for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCOC(=O)C(Br)CNc1ccc(Br)cc1.CCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1.Cc1cccc(CN=C=O)c1.
What is the InChIKey of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene?
The InChIKey is UQRIBFDKTNPZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6.C14H23BN2O4.C11H13Br2NO2.C9H9NO/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-16-11(15)10(13)7-14-9-5-3-8(12)4-6-9;1-8-3-2-4-9(5-8)6-10-7-11/h7-15,17,24H,6,16,18H2,1-5H3;8-9H,1-7H3;3-6,10,14H,2,7H2,1H3;2-5H,6H2,1H3.
What are the key properties of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene?
tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene has a molecular weight of 1312.96 g/mol, XLogP of 11.70, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-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;ethyl 2-bromo-3-(4-bromoanilino)propanoate;1-(isocyanatomethyl)-3-methylbenzene is sourced from PubChem (CID 161167041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).