[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H18FN3O3S — CID 16527279

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(F)c1
InChIInChI=1S/C22H18FN3O3S/c1-13-8-9-18(17(23)10-13)24-20(27)12-29-22(28)19-11-16-14(2)25-26(21(16)30-19)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,24,27)
InChIKeyHLMUCXRYXAQAGZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.64
Rot. Bonds5

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16527279) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16527279
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(F)c1
InChIInChI=1S/C22H18FN3O3S/c1-13-8-9-18(17(23)10-13)24-20(27)12-29-22(28)19-11-16-14(2)25-26(21(16)30-19)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,24,27)
InChIKeyHLMUCXRYXAQAGZ-UHFFFAOYSA-N
XLogP4.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
[2-(2-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530093
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23766783
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 3944857
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527344

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 16527279) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is HLMUCXRYXAQAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-13-8-9-18(17(23)10-13)24-20(27)12-29-22(28)19-11-16-14(2)25-26(21(16)30-19)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16527279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).