[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C24H23N3O3S — CID 55416633

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C24H23N3O3S/c1-14-9-8-10-15(2)21(14)25-22(28)17(4)30-24(29)20-13-19-16(3)26-27(23(19)31-20)18-11-6-5-7-12-18/h5-13,17H,1-4H3,(H,25,28)
InChIKeyHYZKVVVHPGWCNY-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.20
Rot. Bonds5

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 55416633) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID55416633
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C24H23N3O3S/c1-14-9-8-10-15(2)21(14)25-22(28)17(4)30-24(29)20-13-19-16(3)26-27(23(19)31-20)18-11-6-5-7-12-18/h5-13,17H,1-4H3,(H,25,28)
InChIKeyHYZKVVVHPGWCNY-UHFFFAOYSA-N
XLogP5.20
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4559061
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 46619978
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4314333
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 25398753
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7415783
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46616918
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23740136
[(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
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575406

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 55416633) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is HYZKVVVHPGWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-14-9-8-10-15(2)21(14)25-22(28)17(4)30-24(29)20-13-19-16(3)26-27(23(19)31-20)18-11-6-5-7-12-18/h5-13,17H,1-4H3,(H,25,28).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 55416633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).