[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

C21H25N3O3S — CID 18199331

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(CC(C)C)c2sc(C(=O)OC(C(=O)N(C)C)c3ccccc3)cc12
InChIInChI=1S/C21H25N3O3S/c1-13(2)12-24-20-16(14(3)22-24)11-17(28-20)21(26)27-18(19(25)23(4)5)15-9-7-6-8-10-15/h6-11,13,18H,12H2,1-5H3
InChIKeyQEWOCMQEPFGKCK-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.05
Rot. Bonds6

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 18199331) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID18199331
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(CC(C)C)c2sc(C(=O)OC(C(=O)N(C)C)c3ccccc3)cc12
InChIInChI=1S/C21H25N3O3S/c1-13(2)12-24-20-16(14(3)22-24)11-17(28-20)21(26)27-18(19(25)23(4)5)15-9-7-6-8-10-15/h6-11,13,18H,12H2,1-5H3
InChIKeyQEWOCMQEPFGKCK-UHFFFAOYSA-N
XLogP4.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 16589272
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18291572
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 31229708
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 40765052
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7715261
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604186
(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16596183
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600575
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 94785035
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18169695
2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile
CID 71896660

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate (CID 18199331) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(CC(C)C)c2sc(C(=O)OC(C(=O)N(C)C)c3ccccc3)cc12.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is QEWOCMQEPFGKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(2)12-24-20-16(14(3)22-24)11-17(28-20)21(26)27-18(19(25)23(4)5)15-9-7-6-8-10-15/h6-11,13,18H,12H2,1-5H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 18199331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).