1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide

C28H43N5O4Si2 — CID 174013751

IUPAC1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide
SMILESC/N=C\[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc(OCOCC[Si](C)(C)C)c(C#C[Si](C)(C)C)c2)n1
InChIInChI=1S/C28H43N5O4Si2/c1-30-17-22-10-12-35-19-25(22)33-18-24(27(29)34)28(32-33)31-23-8-9-26(21(16-23)11-14-38(2,3)4)37-20-36-13-15-39(5,6)7/h8-9,16-18,22,25H,10,12-13,15,19-20H2,1-7H3,(H2,29,34)(H,31,32)/b30-17-/t22-,25?/m1/s1
InChIKeyARWXWJSZLFRLAU-SIUPTNMJSA-N
MW569.86 g/mol
LogP4.92
Rot. Bonds11

About 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide

1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide (PubChem CID 174013751) has the molecular formula C28H43N5O4Si2 and a molecular weight of 569.86 g/mol. Its IUPAC name is 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide
PubChem CID174013751
Molecular FormulaC28H43N5O4Si2
Molecular Weight569.86 g/mol
Exact Mass569.29
IUPAC Name1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide
SMILESC/N=C\[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc(OCOCC[Si](C)(C)C)c(C#C[Si](C)(C)C)c2)n1
InChIInChI=1S/C28H43N5O4Si2/c1-30-17-22-10-12-35-19-25(22)33-18-24(27(29)34)28(32-33)31-23-8-9-26(21(16-23)11-14-38(2,3)4)37-20-36-13-15-39(5,6)7/h8-9,16-18,22,25H,10,12-13,15,19-20H2,1-7H3,(H2,29,34)(H,31,32)/b30-17-/t22-,25?/m1/s1
InChIKeyARWXWJSZLFRLAU-SIUPTNMJSA-N
XLogP4.92
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.86
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
CID 174013078
3-[(2-hydroxy-4,8-dimethyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
CID 174013158
3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxylic acid
CID 166948707
1-[(3R,4R)-4-ethenyloxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 167472814
methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
CID 167120892
1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 129199494
1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123500417
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide (CID 174013751) is 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide is C/N=C\[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2ccc(OCOCC[Si](C)(C)C)c(C#C[Si](C)(C)C)c2)n1.
What is the InChIKey of 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide?
The InChIKey is ARWXWJSZLFRLAU-SIUPTNMJSA-N. The full InChI is InChI=1S/C28H43N5O4Si2/c1-30-17-22-10-12-35-19-25(22)33-18-24(27(29)34)28(32-33)31-23-8-9-26(21(16-23)11-14-38(2,3)4)37-20-36-13-15-39(5,6)7/h8-9,16-18,22,25H,10,12-13,15,19-20H2,1-7H3,(H2,29,34)(H,31,32)/b30-17-/t22-,25?/m1/s1.
What are the key properties of 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide?
1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide has a molecular weight of 569.86 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 174013751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).