[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H18ClN3O3S — CID 4559061

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3)cc12
InChIInChI=1S/C22H18ClN3O3S/c1-13-18-12-19(30-21(18)26(25-13)17-6-4-3-5-7-17)22(28)29-14(2)20(27)24-16-10-8-15(23)9-11-16/h3-12,14H,1-2H3,(H,24,27)
InChIKeyWGOWLVVAZQJACP-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.23
Rot. Bonds5

About [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 4559061) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID4559061
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3)cc12
InChIInChI=1S/C22H18ClN3O3S/c1-13-18-12-19(30-21(18)26(25-13)17-6-4-3-5-7-17)22(28)29-14(2)20(27)24-16-10-8-15(23)9-11-16/h3-12,14H,1-2H3,(H,24,27)
InChIKeyWGOWLVVAZQJACP-UHFFFAOYSA-N
XLogP5.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4314333
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55416633
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 46619978
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23740136
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 25398753
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3884279
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16567250
(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16596183
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
N-[5-[(4-chlorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1468170
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2091922

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 4559061) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3)cc12.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is WGOWLVVAZQJACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-13-18-12-19(30-21(18)26(25-13)17-6-4-3-5-7-17)22(28)29-14(2)20(27)24-16-10-8-15(23)9-11-16/h3-12,14H,1-2H3,(H,24,27).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 439.92 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 4559061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).