ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate

C26H27N3O6 — CID 66854979

IUPACethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C26H27N3O6/c1-2-33-25(31)21-16-24(29(27-21)20-12-7-4-8-13-20)34-18-23(30)28-15-9-14-22(28)26(32)35-17-19-10-5-3-6-11-19/h3-8,10-13,16,22H,2,9,14-15,17-18H2,1H3/t22-/m0/s1
InChIKeyCWRAMFJPGULDSG-QFIPXVFZSA-N
MW477.52 g/mol
LogP3.16
Rot. Bonds9

About ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 66854979) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID66854979
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Nameethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C26H27N3O6/c1-2-33-25(31)21-16-24(29(27-21)20-12-7-4-8-13-20)34-18-23(30)28-15-9-14-22(28)26(32)35-17-19-10-5-3-6-11-19/h3-8,10-13,16,22H,2,9,14-15,17-18H2,1H3/t22-/m0/s1
InChIKeyCWRAMFJPGULDSG-QFIPXVFZSA-N
XLogP3.16
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate (CID 66854979) is ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is CWRAMFJPGULDSG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-2-33-25(31)21-16-24(29(27-21)20-12-7-4-8-13-20)34-18-23(30)28-15-9-14-22(28)26(32)35-17-19-10-5-3-6-11-19/h3-8,10-13,16,22H,2,9,14-15,17-18H2,1H3/t22-/m0/s1.
What are the key properties of ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-oxo-2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 66854979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).