[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate

C23H20N2O4 — CID 8979905

IUPAC[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)O[C@@H]1CCOC1=O
InChIInChI=1S/C23H20N2O4/c26-21(29-20-13-14-28-23(20)27)12-11-19-16-25(15-17-7-3-1-4-8-17)24-22(19)18-9-5-2-6-10-18/h1-12,16,20H,13-15H2/b12-11+/t20-/m1/s1
InChIKeyWGSXCMQMHNFSKW-YVNCXZRQSA-N
MW388.42 g/mol
LogP3.47
Rot. Bonds6

About [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate

[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 8979905) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID8979905
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)O[C@@H]1CCOC1=O
InChIInChI=1S/C23H20N2O4/c26-21(29-20-13-14-28-23(20)27)12-11-19-16-25(15-17-7-3-1-4-8-17)24-22(19)18-9-5-2-6-10-18/h1-12,16,20H,13-15H2/b12-11+/t20-/m1/s1
InChIKeyWGSXCMQMHNFSKW-YVNCXZRQSA-N
XLogP3.47
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536992
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
[(3R)-2-oxooxolan-3-yl] (Z)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92929913
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306
[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882124
(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025
(2-oxooxolan-3-yl) (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 75364988
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 43018223
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979865

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate (CID 8979905) is [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)O[C@@H]1CCOC1=O.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is WGSXCMQMHNFSKW-YVNCXZRQSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-21(29-20-13-14-28-23(20)27)12-11-19-16-25(15-17-7-3-1-4-8-17)24-22(19)18-9-5-2-6-10-18/h1-12,16,20H,13-15H2/b12-11+/t20-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8979905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).