10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

C22H29N3O4SSi — CID 165135639

IUPAC10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(=O)C1(C)OCCc2c1[nH]c(=O)c1sc(-c3cnn(COCC[Si](C)(C)C)c3)cc21
InChIInChI=1S/C22H29N3O4SSi/c1-14(26)22(2)20-16(6-7-29-22)17-10-18(30-19(17)21(27)24-20)15-11-23-25(12-15)13-28-8-9-31(3,4)5/h10-12H,6-9,13H2,1-5H3,(H,24,27)
InChIKeyVECINTOAHQTSBR-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.14
Rot. Bonds7

About 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135639) has the molecular formula C22H29N3O4SSi and a molecular weight of 459.64 g/mol. Its IUPAC name is 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135639
Molecular FormulaC22H29N3O4SSi
Molecular Weight459.64 g/mol
Exact Mass459.16
IUPAC Name10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(=O)C1(C)OCCc2c1[nH]c(=O)c1sc(-c3cnn(COCC[Si](C)(C)C)c3)cc21
InChIInChI=1S/C22H29N3O4SSi/c1-14(26)22(2)20-16(6-7-29-22)17-10-18(30-19(17)21(27)24-20)15-11-23-25(12-15)13-28-8-9-31(3,4)5/h10-12H,6-9,13H2,1-5H3,(H,24,27)
InChIKeyVECINTOAHQTSBR-UHFFFAOYSA-N
XLogP4.14
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one
CID 175826196
1,8,8-trifluoro-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135525
8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one
CID 174242436
1-(methoxymethyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6,7,8,9-tetrahydrothieno[2,3-c]chromen-4-one
CID 175826221
(10R)-10-tert-butyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135765
3-bromo-4-methyl-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]thiophene-2-carboxylic acid
CID 170650358
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
10-amino-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135474
(10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135545
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
(10S)-10-(1-fluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one;hafnium
CID 165135658
trimethyl-[2-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
CID 140810693

Frequently Asked Questions

What is the IUPAC name of 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135639) is 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.
What is the SMILES notation for 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is CC(=O)C1(C)OCCc2c1[nH]c(=O)c1sc(-c3cnn(COCC[Si](C)(C)C)c3)cc21.
What is the InChIKey of 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is VECINTOAHQTSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4SSi/c1-14(26)22(2)20-16(6-7-29-22)17-10-18(30-19(17)21(27)24-20)15-11-23-25(12-15)13-28-8-9-31(3,4)5/h10-12H,6-9,13H2,1-5H3,(H,24,27).
What are the key properties of 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one has a molecular weight of 459.64 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is sourced from PubChem (CID 165135639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).