tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane

C119H176Br6N28O24Si2 — CID 165031011

IUPACtert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.[C-]#[N+]c1c(Br)n[nH]c1Br.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1Br.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1NC.[C-]#[N+]c1c(C#C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N5O4Si.C21H29N5O4.C19H28BrN5O4.C14H20BrN5O2.C13H16Br2N4O2.C10H18O5.C9H17NO3.C5H10Si.C4HBr2N3/c1-23(2,3)32-21(30)27(8)20-19(25-7)18(13-15-34(9,10)11)26-29(20)17-12-14-28(16-17)22(31)33-24(4,5)6;1-10-15-16(22-8)17(24(9)18(27)29-20(2,3)4)26(23-15)14-11-12-25(13-14)19(28)30-21(5,6)7;1-18(2,3)28-16(26)23(8)15-13(21-7)14(20)22-25(15)12-9-10-24(11-12)17(27)29-19(4,5)6;1-14(2,3)22-13(21)19-7-6-9(8-19)20-12(17-5)10(16-4)11(15)18-20;1-13(2,3)21-12(20)18-6-5-8(7-18)19-11(15)9(16-4)10(14)17-19;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-5-6(2,3)4;1-7-2-3(5)8-9-4(2)6/h17H,12,14,16H2,1-6,8-11H3;1,14H,11-13H2,2-7,9H3;12H,9-11H2,1-6,8H3;9,17H,6-8H2,1-3,5H3;8H,5-7H2,1-3H3;1-6H3;7,11H,4-6H2,1-3H3;1H,2-4H3;(H,8,9)/t17-;14-;12-;9-;8-;;7-;;/m00000.1../s1
InChIKeyMQRISDANFAUCMG-YCWJNKNJSA-N
MW2918.48 g/mol
LogP29.34
Rot. Bonds9

About tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane

tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane (PubChem CID 165031011) has the molecular formula C119H176Br6N28O24Si2 and a molecular weight of 2918.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane
PubChem CID165031011
Molecular FormulaC119H176Br6N28O24Si2
Molecular Weight2918.48 g/mol
Exact Mass2910.81
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.[C-]#[N+]c1c(Br)n[nH]c1Br.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1Br.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1NC.[C-]#[N+]c1c(C#C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N5O4Si.C21H29N5O4.C19H28BrN5O4.C14H20BrN5O2.C13H16Br2N4O2.C10H18O5.C9H17NO3.C5H10Si.C4HBr2N3/c1-23(2,3)32-21(30)27(8)20-19(25-7)18(13-15-34(9,10)11)26-29(20)17-12-14-28(16-17)22(31)33-24(4,5)6;1-10-15-16(22-8)17(24(9)18(27)29-20(2,3)4)26(23-15)14-11-12-25(13-14)19(28)30-21(5,6)7;1-18(2,3)28-16(26)23(8)15-13(21-7)14(20)22-25(15)12-9-10-24(11-12)17(27)29-19(4,5)6;1-14(2,3)22-13(21)19-7-6-9(8-19)20-12(17-5)10(16-4)11(15)18-20;1-13(2,3)21-12(20)18-6-5-8(7-18)19-11(15)9(16-4)10(14)17-19;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-5-6(2,3)4;1-7-2-3(5)8-9-4(2)6/h17H,12,14,16H2,1-6,8-11H3;1,14H,11-13H2,2-7,9H3;12H,9-11H2,1-6,8H3;9,17H,6-8H2,1-3,5H3;8H,5-7H2,1-3H3;1-6H3;7,11H,4-6H2,1-3H3;1H,2-4H3;(H,8,9)/t17-;14-;12-;9-;8-;;7-;;/m00000.1../s1
InChIKeyMQRISDANFAUCMG-YCWJNKNJSA-N
XLogP29.34
TPSA503.89 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds9
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002918.48
LogP ≤ 529.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane with MolForge

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Related Compounds

tert-butyl 3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 164780253
tert-butyl 3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
CID 164780096
tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
CID 165043207
tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 134366088
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162381687
tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 121376962
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 164780214
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole
CID 164972322
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 164780218
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
CID 164780131

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane (CID 165031011) is tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane is C#C[Si](C)(C)C.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.[C-]#[N+]c1c(Br)n[nH]c1Br.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1Br.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(Br)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1NC.[C-]#[N+]c1c(C#C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2CCN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane?
The InChIKey is MQRISDANFAUCMG-YCWJNKNJSA-N. The full InChI is InChI=1S/C24H37N5O4Si.C21H29N5O4.C19H28BrN5O4.C14H20BrN5O2.C13H16Br2N4O2.C10H18O5.C9H17NO3.C5H10Si.C4HBr2N3/c1-23(2,3)32-21(30)27(8)20-19(25-7)18(13-15-34(9,10)11)26-29(20)17-12-14-28(16-17)22(31)33-24(4,5)6;1-10-15-16(22-8)17(24(9)18(27)29-20(2,3)4)26(23-15)14-11-12-25(13-14)19(28)30-21(5,6)7;1-18(2,3)28-16(26)23(8)15-13(21-7)14(20)22-25(15)12-9-10-24(11-12)17(27)29-19(4,5)6;1-14(2,3)22-13(21)19-7-6-9(8-19)20-12(17-5)10(16-4)11(15)18-20;1-13(2,3)21-12(20)18-6-5-8(7-18)19-11(15)9(16-4)10(14)17-19;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-5-6(2,3)4;1-7-2-3(5)8-9-4(2)6/h17H,12,14,16H2,1-6,8-11H3;1,14H,11-13H2,2-7,9H3;12H,9-11H2,1-6,8H3;9,17H,6-8H2,1-3,5H3;8H,5-7H2,1-3H3;1-6H3;7,11H,4-6H2,1-3H3;1H,2-4H3;(H,8,9)/t17-;14-;12-;9-;8-;;7-;;/m00000.1../s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane?
tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane has a molecular weight of 2918.48 g/mol, XLogP of 29.34, 9 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(3,5-dibromo-4-isocyanopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3,5-dibromo-4-isocyano-1H-pyrazole;ethynyl(trimethyl)silane is sourced from PubChem (CID 165031011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).