[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

C22H21FN2O3S — CID 8944947

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)O[C@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-14-22(15(2)25(24-14)19-7-5-4-6-8-19)29-13-20(26)28-16(3)21(27)17-9-11-18(23)12-10-17/h4-12,16H,13H2,1-3H3/t16-/m1/s1
InChIKeyAOUNDRRMFMMPSN-MRXNPFEDSA-N
MW412.49 g/mol
LogP4.53
Rot. Bonds7

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (PubChem CID 8944947) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
PubChem CID8944947
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)O[C@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-14-22(15(2)25(24-14)19-7-5-4-6-8-19)29-13-20(26)28-16(3)21(27)17-9-11-18(23)12-10-17/h4-12,16H,13H2,1-3H3/t16-/m1/s1
InChIKeyAOUNDRRMFMMPSN-MRXNPFEDSA-N
XLogP4.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944833
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944645
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576178
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913601
[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944764
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575282
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629706
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629868
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944715
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921301
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812600
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225140

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (CID 8944947) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)O[C@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The InChIKey is AOUNDRRMFMMPSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14-22(15(2)25(24-14)19-7-5-4-6-8-19)29-13-20(26)28-16(3)21(27)17-9-11-18(23)12-10-17/h4-12,16H,13H2,1-3H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate has a molecular weight of 412.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 8944947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).