cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride

C117H167BrCl3CsLi2N25O30S4+ — CID 157119790

IUPACcesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride
SMILESCC(C)(C)OC(=O)NCCS.CC(C)(C)OC(=O)NCCSCCCn1cc(-c2cccc(C(=O)O)n2)cn1.CO.COC(=O)c1cccc(-c2cnn(CCCCl)c2)n1.COC(=O)c1cccc(-c2cnn(CCCSCCNC(=O)OC(C)(C)C)c2)n1.COC(=O)c1nn(C2CCOCC2)cc1N.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCSCCNC(=O)OC(C)(C)C)c2)n1.Cc1cccc(-c2cn[nH]c2)n1.Cl.ClCCCBr.O=C=O.O=CO[O-].OC1CCCO1.[Cs+].[Li+].[Li+].[OH-]
InChIInChI=1S/C29H39N7O6S.C20H28N4O4S.C19H26N4O4S.C13H14ClN3O2.C10H15N3O3.C9H9N3.C7H15NO2S.C4H8O2.C3H6BrCl.CH2O3.CO2.CH4O.ClH.Cs.2Li.H2O/c1-29(2,3)42-28(39)30-11-16-43-15-6-12-35-18-20(17-31-35)22-7-5-8-23(32-22)26(37)33-24-19-36(21-9-13-41-14-10-21)34-25(24)27(38)40-4;1-20(2,3)28-19(26)21-9-12-29-11-6-10-24-14-15(13-22-24)16-7-5-8-17(23-16)18(25)27-4;1-19(2,3)27-18(26)20-8-11-28-10-5-9-23-13-14(12-21-23)15-6-4-7-16(22-15)17(24)25;1-19-13(18)12-5-2-4-11(16-12)10-8-15-17(9-10)7-3-6-14;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-7-3-2-4-9(12-7)8-5-10-11-6-8;1-7(2,3)10-6(9)8-4-5-11;5-4-2-1-3-6-4;4-2-1-3-5;2-1-4-3;2-1-3;1-2;;;;;/h5,7-8,17-19,21H,6,9-16H2,1-4H3,(H,30,39)(H,33,37);5,7-8,13-14H,6,9-12H2,1-4H3,(H,21,26);4,6-7,12-13H,5,8-11H2,1-3H3,(H,20,26)(H,24,25);2,4-5,8-9H,3,6-7H2,1H3;6-7H,2-5,11H2,1H3;2-6H,1H3,(H,10,11);11H,4-5H2,1-3H3,(H,8,9);4-5H,1-3H2;1-3H2;1,3H;;2H,1H3;1H;;;;1H2/q;;;;;;;;;;;;;3*+1;/p-2
InChIKeyFKAHDSOZXHWQGE-UHFFFAOYSA-L
MW2865.09 g/mol
LogP7.88
Rot. Bonds43

About cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride

cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride (PubChem CID 157119790) has the molecular formula C117H167BrCl3CsLi2N25O30S4+ and a molecular weight of 2865.09 g/mol. Its IUPAC name is cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride.

Molecular Properties

Compound Namecesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride
PubChem CID157119790
Molecular FormulaC117H167BrCl3CsLi2N25O30S4+
Molecular Weight2865.09 g/mol
Exact Mass2860.88
IUPAC Namecesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride
SMILESCC(C)(C)OC(=O)NCCS.CC(C)(C)OC(=O)NCCSCCCn1cc(-c2cccc(C(=O)O)n2)cn1.CO.COC(=O)c1cccc(-c2cnn(CCCCl)c2)n1.COC(=O)c1cccc(-c2cnn(CCCSCCNC(=O)OC(C)(C)C)c2)n1.COC(=O)c1nn(C2CCOCC2)cc1N.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCSCCNC(=O)OC(C)(C)C)c2)n1.Cc1cccc(-c2cn[nH]c2)n1.Cl.ClCCCBr.O=C=O.O=CO[O-].OC1CCCO1.[Cs+].[Li+].[Li+].[OH-]
InChIInChI=1S/C29H39N7O6S.C20H28N4O4S.C19H26N4O4S.C13H14ClN3O2.C10H15N3O3.C9H9N3.C7H15NO2S.C4H8O2.C3H6BrCl.CH2O3.CO2.CH4O.ClH.Cs.2Li.H2O/c1-29(2,3)42-28(39)30-11-16-43-15-6-12-35-18-20(17-31-35)22-7-5-8-23(32-22)26(37)33-24-19-36(21-9-13-41-14-10-21)34-25(24)27(38)40-4;1-20(2,3)28-19(26)21-9-12-29-11-6-10-24-14-15(13-22-24)16-7-5-8-17(23-16)18(25)27-4;1-19(2,3)27-18(26)20-8-11-28-10-5-9-23-13-14(12-21-23)15-6-4-7-16(22-15)17(24)25;1-19-13(18)12-5-2-4-11(16-12)10-8-15-17(9-10)7-3-6-14;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-7-3-2-4-9(12-7)8-5-10-11-6-8;1-7(2,3)10-6(9)8-4-5-11;5-4-2-1-3-6-4;4-2-1-3-5;2-1-4-3;2-1-3;1-2;;;;;/h5,7-8,17-19,21H,6,9-16H2,1-4H3,(H,30,39)(H,33,37);5,7-8,13-14H,6,9-12H2,1-4H3,(H,21,26);4,6-7,12-13H,5,8-11H2,1-3H3,(H,20,26)(H,24,25);2,4-5,8-9H,3,6-7H2,1H3;6-7H,2-5,11H2,1H3;2-6H,1H3,(H,10,11);11H,4-5H2,1-3H3,(H,8,9);4-5H,1-3H2;1-3H2;1,3H;;2H,1H3;1H;;;;1H2/q;;;;;;;;;;;;;3*+1;/p-2
InChIKeyFKAHDSOZXHWQGE-UHFFFAOYSA-L
XLogP7.88
TPSA732.64 Ų
H-Bond Donors11
H-Bond Acceptors52
Rotatable Bonds43
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002865.09
LogP ≤ 57.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride with MolForge

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Related Compounds

Dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9lambda4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide
CID 158360946
cesium;trilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methane;methanol;methyl 4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;bis(oxolan-2-ol);dihydroxide;hydrochloride
CID 159030798
dilithium;1-bromo-2-chloroethane;tert-butyl 2-(aminomethyl)morpholine-4-carboxylate;6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide;4-[[6-[1-(2-chloroethyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[6-[1-(2-chloroethyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;hydroxide
CID 160165942
CID 160281872
CID 160281872
dilithium;1-bromo-2-chloroethane;tert-butyl 2-(aminomethyl)morpholine-4-carboxylate;6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide;4-[[6-[1-(2-chloroethyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;methyl 4-[[6-[1-(2-chloroethyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;methyl 1-methyl-4-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]pyrazole-3-carboxylate;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;hydroxide
CID 161364809

Frequently Asked Questions

What is the IUPAC name of cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride?
The IUPAC name of cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride (CID 157119790) is cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride.
What is the SMILES notation for cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride?
The canonical SMILES for cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride is CC(C)(C)OC(=O)NCCS.CC(C)(C)OC(=O)NCCSCCCn1cc(-c2cccc(C(=O)O)n2)cn1.CO.COC(=O)c1cccc(-c2cnn(CCCCl)c2)n1.COC(=O)c1cccc(-c2cnn(CCCSCCNC(=O)OC(C)(C)C)c2)n1.COC(=O)c1nn(C2CCOCC2)cc1N.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCSCCNC(=O)OC(C)(C)C)c2)n1.Cc1cccc(-c2cn[nH]c2)n1.Cl.ClCCCBr.O=C=O.O=CO[O-].OC1CCCO1.[Cs+].[Li+].[Li+].[OH-].
What is the InChIKey of cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride?
The InChIKey is FKAHDSOZXHWQGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H39N7O6S.C20H28N4O4S.C19H26N4O4S.C13H14ClN3O2.C10H15N3O3.C9H9N3.C7H15NO2S.C4H8O2.C3H6BrCl.CH2O3.CO2.CH4O.ClH.Cs.2Li.H2O/c1-29(2,3)42-28(39)30-11-16-43-15-6-12-35-18-20(17-31-35)22-7-5-8-23(32-22)26(37)33-24-19-36(21-9-13-41-14-10-21)34-25(24)27(38)40-4;1-20(2,3)28-19(26)21-9-12-29-11-6-10-24-14-15(13-22-24)16-7-5-8-17(23-16)18(25)27-4;1-19(2,3)27-18(26)20-8-11-28-10-5-9-23-13-14(12-21-23)15-6-4-7-16(22-15)17(24)25;1-19-13(18)12-5-2-4-11(16-12)10-8-15-17(9-10)7-3-6-14;1-15-10(14)9-8(11)6-13(12-9)7-2-4-16-5-3-7;1-7-3-2-4-9(12-7)8-5-10-11-6-8;1-7(2,3)10-6(9)8-4-5-11;5-4-2-1-3-6-4;4-2-1-3-5;2-1-4-3;2-1-3;1-2;;;;;/h5,7-8,17-19,21H,6,9-16H2,1-4H3,(H,30,39)(H,33,37);5,7-8,13-14H,6,9-12H2,1-4H3,(H,21,26);4,6-7,12-13H,5,8-11H2,1-3H3,(H,20,26)(H,24,25);2,4-5,8-9H,3,6-7H2,1H3;6-7H,2-5,11H2,1H3;2-6H,1H3,(H,10,11);11H,4-5H2,1-3H3,(H,8,9);4-5H,1-3H2;1-3H2;1,3H;;2H,1H3;1H;;;;1H2/q;;;;;;;;;;;;;3*+1;/p-2.
What are the key properties of cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride?
cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride has a molecular weight of 2865.09 g/mol, XLogP of 7.88, 43 rotatable bonds, 11 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;dilithium;1-bromo-3-chloropropane;tert-butyl N-(2-sulfanylethyl)carbamate;carbon dioxide;methanol;methyl 4-amino-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-(3-chloropropyl)pyrazol-4-yl]pyridine-2-carboxylate;methyl 4-[[6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylate;6-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propyl]pyrazol-4-yl]pyridine-2-carboxylic acid;2-methyl-6-(1H-pyrazol-4-yl)pyridine;oxido formate;oxolan-2-ol;hydroxide;hydrochloride is sourced from PubChem (CID 157119790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).