[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate

C22H23N3O3S — CID 7829617

IUPAC[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)N1CCCC1
InChIInChI=1S/C22H23N3O3S/c1-16(21(26)24-11-5-6-12-24)28-22(27)18-15-25(14-17-8-3-2-4-9-17)23-20(18)19-10-7-13-29-19/h2-4,7-10,13,15-16H,5-6,11-12,14H2,1H3/t16-/m1/s1
InChIKeyCMCOABODHSJNLC-MRXNPFEDSA-N
MW409.51 g/mol
LogP3.83
Rot. Bonds6

About [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 7829617) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID7829617
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)N1CCCC1
InChIInChI=1S/C22H23N3O3S/c1-16(21(26)24-11-5-6-12-24)28-22(27)18-15-25(14-17-8-3-2-4-9-17)23-20(18)19-10-7-13-29-19/h2-4,7-10,13,15-16H,5-6,11-12,14H2,1H3/t16-/m1/s1
InChIKeyCMCOABODHSJNLC-MRXNPFEDSA-N
XLogP3.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55525256
(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone
CID 47085261
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983382
(5-methyl-1,2-oxazol-3-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 8955741
1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24628977
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983383
1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9208106
1-benzyl-N-[2-(cyclohexanecarbonylamino)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55805749
1-benzyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 9360117
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 7829617) is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is C[C@@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)N1CCCC1.
What is the InChIKey of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is CMCOABODHSJNLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16(21(26)24-11-5-6-12-24)28-22(27)18-15-25(14-17-8-3-2-4-9-17)23-20(18)19-10-7-13-29-19/h2-4,7-10,13,15-16H,5-6,11-12,14H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 7829617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).