propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate

C24H26FN3O5S — CID 142427917

IUPACpropan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C24H26FN3O5S/c1-15(2)33-23(29)14-34(31,32)20-11-7-17(8-12-20)16(3)26-24(30)22-13-21(27-28(22)4)18-5-9-19(25)10-6-18/h5-13,15-16H,14H2,1-4H3,(H,26,30)/t16-/m1/s1
InChIKeyPPKCPURZHRFPOW-MRXNPFEDSA-N
MW487.55 g/mol
LogP3.44
Rot. Bonds8

About propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate

propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427917) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427917
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Namepropan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C24H26FN3O5S/c1-15(2)33-23(29)14-34(31,32)20-11-7-17(8-12-20)16(3)26-24(30)22-13-21(27-28(22)4)18-5-9-19(25)10-6-18/h5-13,15-16H,14H2,1-4H3,(H,26,30)/t16-/m1/s1
InChIKeyPPKCPURZHRFPOW-MRXNPFEDSA-N
XLogP3.44
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide
CID 155544585
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
CID 155540489
2-[4-[(1R)-1-[[3-(1H-indol-7-yl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid
CID 142427779
3-(4-tert-butylphenyl)-1-methyl-N-[(1R)-1-phenylethyl]pyrazole-5-carboxamide
CID 93014229
5-(4-fluorophenyl)-2-phenyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 93009070
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357
N-(2-ethoxypyrimidin-5-yl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122301993
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427667
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90613430
2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
CID 134085993

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate (CID 142427917) is propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate is CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is PPKCPURZHRFPOW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-15(2)33-23(29)14-34(31,32)20-11-7-17(8-12-20)16(3)26-24(30)22-13-21(27-28(22)4)18-5-9-19(25)10-6-18/h5-13,15-16H,14H2,1-4H3,(H,26,30)/t16-/m1/s1.
What are the key properties of propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 487.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).