6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

C56H78N10O8S2Si — CID 158887953

IUPAC6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CCCS(=O)(=O)C4)c3)n[nH]c2C1.CC1(C)CCc2c(C(=O)O)nn(COCC[Si](C)(C)C)c2C1.Nc1cnn(C(c2ccccc2)C2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C25H31N5O3S.C16H28N2O3Si.C15H19N3O2S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18;1-16(2)7-6-12-13(10-16)18(17-14(12)15(19)20)11-21-8-9-22(3,4)5;16-14-9-17-18(10-14)15(12-5-2-1-3-6-12)13-7-4-8-21(19,20)11-13/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29);6-11H2,1-5H3,(H,19,20);1-3,5-6,9-10,13,15H,4,7-8,11,16H2
InChIKeyJDWDQMIIGBQZCM-UHFFFAOYSA-N
MW1111.52 g/mol
LogP9.08
Rot. Bonds14

About 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (PubChem CID 158887953) has the molecular formula C56H78N10O8S2Si and a molecular weight of 1111.52 g/mol. Its IUPAC name is 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
PubChem CID158887953
Molecular FormulaC56H78N10O8S2Si
Molecular Weight1111.52 g/mol
Exact Mass1110.52
IUPAC Name6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CCCS(=O)(=O)C4)c3)n[nH]c2C1.CC1(C)CCc2c(C(=O)O)nn(COCC[Si](C)(C)C)c2C1.Nc1cnn(C(c2ccccc2)C2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C25H31N5O3S.C16H28N2O3Si.C15H19N3O2S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18;1-16(2)7-6-12-13(10-16)18(17-14(12)15(19)20)11-21-8-9-22(3,4)5;16-14-9-17-18(10-14)15(12-5-2-1-3-6-12)13-7-4-8-21(19,20)11-13/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29);6-11H2,1-5H3,(H,19,20);1-3,5-6,9-10,13,15H,4,7-8,11,16H2
InChIKeyJDWDQMIIGBQZCM-UHFFFAOYSA-N
XLogP9.08
TPSA252.07 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.52
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide with MolForge

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Related Compounds

6,6-dimethyl-N-[1-[(1-methylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1-methylpiperidin-4-yl)-phenylmethyl]pyrazol-4-amine
CID 162014645
6,6-dimethyl-N-[1-[oxan-4-yl(pyridin-3-yl)methyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[oxan-4-yl(pyridin-3-yl)methyl]pyrazol-4-amine
CID 159867358
1-[2-(4-aminopyrazol-1-yl)-2-phenylethyl]pyrrolidin-2-one;6,6-dimethyl-N-[1-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 158784388
1-[3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-amine;N-[1-[3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 160942325
N-[1-(2-hydroxy-1-phenylethyl)pyrazol-4-yl]-6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxamide
CID 131742689
N-[1-[(1,1-dioxo-1,4-thiazinan-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037990
N-[1-[(1,1-dihydroxy-1,4-thiazinan-2-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 118116590
1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-2'-oxospiro[1,4,5,7-tetrahydroindazole-6,1'-cyclopentane]-3-carboxamide;2'-methyl-1-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydro-4H-indazole-6,1'-cyclopentane]-3-carboxylic acid
CID 159232177
6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037409
N-[1-(3-amino-1-phenylpropyl)pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037626
6,6-dimethyl-N-[1-[(1-methylsulfonylazetidin-3-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 73293239
N-[1-[(1S)-3-(dimethylamino)-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 74983355

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (CID 158887953) is 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is CC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CCCS(=O)(=O)C4)c3)n[nH]c2C1.CC1(C)CCc2c(C(=O)O)nn(COCC[Si](C)(C)C)c2C1.Nc1cnn(C(c2ccccc2)C2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The InChIKey is JDWDQMIIGBQZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S.C16H28N2O3Si.C15H19N3O2S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18;1-16(2)7-6-12-13(10-16)18(17-14(12)15(19)20)11-21-8-9-22(3,4)5;16-14-9-17-18(10-14)15(12-5-2-1-3-6-12)13-7-4-8-21(19,20)11-13/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29);6-11H2,1-5H3,(H,19,20);1-3,5-6,9-10,13,15H,4,7-8,11,16H2.
What are the key properties of 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide has a molecular weight of 1111.52 g/mol, XLogP of 9.08, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 158887953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).