[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate

C19H21N5O4S — CID 42895441

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate
SMILESCCOc1ccc(-n2ncc(C(=O)OC(C)C(=O)NCc3cccs3)c2C)nn1
InChIInChI=1S/C19H21N5O4S/c1-4-27-17-8-7-16(22-23-17)24-12(2)15(11-21-24)19(26)28-13(3)18(25)20-10-14-6-5-9-29-14/h5-9,11,13H,4,10H2,1-3H3,(H,20,25)
InChIKeyHXKWEWBTMHIJAX-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.29
Rot. Bonds8

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate (PubChem CID 42895441) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate
PubChem CID42895441
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate
SMILESCCOc1ccc(-n2ncc(C(=O)OC(C)C(=O)NCc3cccs3)c2C)nn1
InChIInChI=1S/C19H21N5O4S/c1-4-27-17-8-7-16(22-23-17)24-12(2)15(11-21-24)19(26)28-13(3)18(25)20-10-14-6-5-9-29-14/h5-9,11,13H,4,10H2,1-3H3,(H,20,25)
InChIKeyHXKWEWBTMHIJAX-UHFFFAOYSA-N
XLogP2.29
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8960142
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985463
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091779
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 30472348
1-(6-ethoxypyridazin-3-yl)-5-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 37216345
(2R)-2-[[1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 166227456
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384614
1-(6-ethoxypyridazin-3-yl)-5-methyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]pyrazole-4-carboxamide
CID 31358493
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate (CID 42895441) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate is CCOc1ccc(-n2ncc(C(=O)OC(C)C(=O)NCc3cccs3)c2C)nn1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate?
The InChIKey is HXKWEWBTMHIJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-4-27-17-8-7-16(22-23-17)24-12(2)15(11-21-24)19(26)28-13(3)18(25)20-10-14-6-5-9-29-14/h5-9,11,13H,4,10H2,1-3H3,(H,20,25).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(6-ethoxypyridazin-3-yl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 42895441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).