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

C25H35N5O4Si — CID 174013078

IUPAC3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1cc(Nc2nn([C@H]3COCCC3/C=N\C)cc2C(N)=O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C25H35N5O4Si/c1-6-18-13-20(7-8-23(18)34-17-33-11-12-35(3,4)5)28-25-21(24(26)31)15-30(29-25)22-16-32-10-9-19(22)14-27-2/h1,7-8,13-15,19,22H,9-12,16-17H2,2-5H3,(H2,26,31)(H,28,29)/b27-14-/t19?,22-/m0/s1
InChIKeyVAKPKTPSDIFNHO-YQUMZTPESA-N
MW497.67 g/mol
LogP3.68
Rot. Bonds11

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

3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 174013078) has the molecular formula C25H35N5O4Si and a molecular weight of 497.67 g/mol. Its IUPAC name is 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
PubChem CID174013078
Molecular FormulaC25H35N5O4Si
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide
SMILESC#Cc1cc(Nc2nn([C@H]3COCCC3/C=N\C)cc2C(N)=O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C25H35N5O4Si/c1-6-18-13-20(7-8-23(18)34-17-33-11-12-35(3,4)5)28-25-21(24(26)31)15-30(29-25)22-16-32-10-9-19(22)14-27-2/h1,7-8,13-15,19,22H,9-12,16-17H2,2-5H3,(H2,26,31)(H,28,29)/b27-14-/t19?,22-/m0/s1
InChIKeyVAKPKTPSDIFNHO-YQUMZTPESA-N
XLogP3.68
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.68
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

1-[(4S)-4-(methyliminomethyl)oxan-3-yl]-3-[4-(2-trimethylsilylethoxymethoxy)-3-(2-trimethylsilylethynyl)anilino]pyrazole-4-carboxamide
CID 174013751
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-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123500417
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-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide (CID 174013078) is 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide is C#Cc1cc(Nc2nn([C@H]3COCCC3/C=N\C)cc2C(N)=O)ccc1OCOCC[Si](C)(C)C.
What is the InChIKey of 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is VAKPKTPSDIFNHO-YQUMZTPESA-N. The full InChI is InChI=1S/C25H35N5O4Si/c1-6-18-13-20(7-8-23(18)34-17-33-11-12-35(3,4)5)28-25-21(24(26)31)15-30(29-25)22-16-32-10-9-19(22)14-27-2/h1,7-8,13-15,19,22H,9-12,16-17H2,2-5H3,(H2,26,31)(H,28,29)/b27-14-/t19?,22-/m0/s1.
What are the key properties of 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide?
3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethynyl-4-(2-trimethylsilylethoxymethoxy)anilino]-1-[(3R)-4-(methyliminomethyl)oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 174013078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).