[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H14BrFN2O3S — CID 5226523

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)c3ccc(Br)cc3)cc12
InChIInChI=1S/C21H14BrFN2O3S/c1-12-17-10-19(21(27)28-11-18(26)13-2-4-14(22)5-3-13)29-20(17)25(24-12)16-8-6-15(23)7-9-16/h2-10H,11H2,1H3
InChIKeyVJZNAWRHRLFODD-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.34
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 5226523) has the molecular formula C21H14BrFN2O3S and a molecular weight of 473.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID5226523
Molecular FormulaC21H14BrFN2O3S
Molecular Weight473.32 g/mol
Exact Mass471.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)c3ccc(Br)cc3)cc12
InChIInChI=1S/C21H14BrFN2O3S/c1-12-17-10-19(21(27)28-11-18(26)13-2-4-14(22)5-3-13)29-20(17)25(24-12)16-8-6-15(23)7-9-16/h2-10H,11H2,1H3
InChIKeyVJZNAWRHRLFODD-UHFFFAOYSA-N
XLogP5.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2534826
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530098
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16568972
2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 39903158
(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569064
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2092336
[2-(2-methoxyethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2524764
1-(4-bromophenyl)-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3882124
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3660465
[2-(4-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802609
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5130270
[2-(2-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530093

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 5226523) is [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)c3ccc(Br)cc3)cc12.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VJZNAWRHRLFODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O3S/c1-12-17-10-19(21(27)28-11-18(26)13-2-4-14(22)5-3-13)29-20(17)25(24-12)16-8-6-15(23)7-9-16/h2-10H,11H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 473.32 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 5226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).