[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate

C22H20N2O6 — CID 7684985

IUPAC[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)O[C@H]2CCOC2=O)c1
InChIInChI=1S/C22H20N2O6/c1-27-15-8-9-18(28-2)16(12-15)20-17(21(25)30-19-10-11-29-22(19)26)13-24(23-20)14-6-4-3-5-7-14/h3-9,12-13,19H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyRUENXKCKDWTSES-IBGZPJMESA-N
MW408.41 g/mol
LogP3.03
Rot. Bonds6

About [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate

[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7684985) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7684985
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)O[C@H]2CCOC2=O)c1
InChIInChI=1S/C22H20N2O6/c1-27-15-8-9-18(28-2)16(12-15)20-17(21(25)30-19-10-11-29-22(19)26)13-24(23-20)14-6-4-3-5-7-14/h3-9,12-13,19H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyRUENXKCKDWTSES-IBGZPJMESA-N
XLogP3.03
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 7684985) is [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)O[C@H]2CCOC2=O)c1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is RUENXKCKDWTSES-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O6/c1-27-15-8-9-18(28-2)16(12-15)20-17(21(25)30-19-10-11-29-22(19)26)13-24(23-20)14-6-4-3-5-7-14/h3-9,12-13,19H,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7684985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).