lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C58H73LiN12O8S2Si2 — CID 160761128

IUPAClithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1C#N)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.COc1cc2c(cc1C1=NC([Si](C)(C)C)N=N1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.C[Si](C)(C)C=[N+]=[N-].[CH2-]CCC.[Li+]
InChIInChI=1S/C27H32N6O4SSi.C23H22N4O4S.C4H10N2Si.C4H9.Li/c1-27(2)15-36-9-8-32(27)25(34)22-19-13-37-21-12-20(35-3)18(24-28-26(30-29-24)39(4,5)6)11-17(21)23(19)33(31-22)16-7-10-38-14-16;1-23(2)13-30-6-5-26(23)22(28)20-17-11-31-19-9-18(29-3)14(10-24)8-16(19)21(17)27(25-20)15-4-7-32-12-15;1-7(2,3)4-6-5;1-3-4-2;/h7,10-12,14,26H,8-9,13,15H2,1-6H3;4,7-9,12H,5-6,11,13H2,1-3H3;4H,1-3H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyXUVHFSIASUZGOR-UHFFFAOYSA-N
MW1193.54 g/mol
LogP8.58
Rot. Bonds10

About lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 160761128) has the molecular formula C58H73LiN12O8S2Si2 and a molecular weight of 1193.54 g/mol. Its IUPAC name is lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Namelithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID160761128
Molecular FormulaC58H73LiN12O8S2Si2
Molecular Weight1193.54 g/mol
Exact Mass1192.48
IUPAC Namelithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1C#N)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.COc1cc2c(cc1C1=NC([Si](C)(C)C)N=N1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.C[Si](C)(C)C=[N+]=[N-].[CH2-]CCC.[Li+]
InChIInChI=1S/C27H32N6O4SSi.C23H22N4O4S.C4H10N2Si.C4H9.Li/c1-27(2)15-36-9-8-32(27)25(34)22-19-13-37-21-12-20(35-3)18(24-28-26(30-29-24)39(4,5)6)11-17(21)23(19)33(31-22)16-7-10-38-14-16;1-23(2)13-30-6-5-26(23)22(28)20-17-11-31-19-9-18(29-3)14(10-24)8-16(19)21(17)27(25-20)15-4-7-32-12-15;1-7(2,3)4-6-5;1-3-4-2;/h7,10-12,14,26H,8-9,13,15H2,1-6H3;4,7-9,12H,5-6,11,13H2,1-3H3;4H,1-3H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyXUVHFSIASUZGOR-UHFFFAOYSA-N
XLogP8.58
TPSA228.91 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.54
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone with MolForge

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Related Compounds

8-cyano-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;3,3-dimethylmorpholine;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile
CID 158282196
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056751
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056984
4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one
CID 174012637
[1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 118615230
5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile
CID 118615713
(3,3-dimethylmorpholin-4-yl)-[1-(3-fluoro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615864
[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615584
[1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 118615270
8-(3-amino-3-oxoprop-1-ynyl)-N-ethyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 130404245
4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluoropyridine-2-carboxamide
CID 118615745
[8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 144766989

Frequently Asked Questions

What is the IUPAC name of lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 160761128) is lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1C#N)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.COc1cc2c(cc1C1=NC([Si](C)(C)C)N=N1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.C[Si](C)(C)C=[N+]=[N-].[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is XUVHFSIASUZGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4SSi.C23H22N4O4S.C4H10N2Si.C4H9.Li/c1-27(2)15-36-9-8-32(27)25(34)22-19-13-37-21-12-20(35-3)18(24-28-26(30-29-24)39(4,5)6)11-17(21)23(19)33(31-22)16-7-10-38-14-16;1-23(2)13-30-6-5-26(23)22(28)20-17-11-31-19-9-18(29-3)14(10-24)8-16(19)21(17)27(25-20)15-4-7-32-12-15;1-7(2,3)4-6-5;1-3-4-2;/h7,10-12,14,26H,8-9,13,15H2,1-6H3;4,7-9,12H,5-6,11,13H2,1-3H3;4H,1-3H3;1,3-4H2,2H3;/q;;;-1;+1.
What are the key properties of lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 1193.54 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;diazomethyl(trimethyl)silane;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile;(3,3-dimethylmorpholin-4-yl)-[7-methoxy-1-thiophen-3-yl-8-(3-trimethylsilyl-3H-1,2,4-triazol-5-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 160761128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).