[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate

C21H18N2O4 — CID 8536992

IUPAC[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate
SMILESO=C(O[C@H]1CCOC1=O)c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H18N2O4/c24-20(27-18-11-12-26-21(18)25)17-14-23(13-15-7-3-1-4-8-15)22-19(17)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2/t18-/m0/s1
InChIKeyYOPSVHYWAUCCOK-SFHVURJKSA-N
MW362.38 g/mol
LogP3.07
Rot. Bonds5

About [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate

[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate (PubChem CID 8536992) has the molecular formula C21H18N2O4 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate
PubChem CID8536992
Molecular FormulaC21H18N2O4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Name[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate
SMILESO=C(O[C@H]1CCOC1=O)c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H18N2O4/c24-20(27-18-11-12-26-21(18)25)17-14-23(13-15-7-3-1-4-8-15)22-19(17)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2/t18-/m0/s1
InChIKeyYOPSVHYWAUCCOK-SFHVURJKSA-N
XLogP3.07
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979905
[(3S)-2-oxooxolan-3-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 8644797
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate
CID 39964473
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
CID 39964471
1-benzyl-N,N-dimethyl-3-phenylpyrazole-4-carboxamide
CID 17423011
[(3S)-2-oxooxolan-3-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579305
[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726961
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
(1-benzyl-3-phenylpyrazol-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 24575611
[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684985
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
(1-benzyl-3-phenylpyrazol-4-yl)-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 31415184

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate (CID 8536992) is [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate is O=C(O[C@H]1CCOC1=O)c1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is YOPSVHYWAUCCOK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-20(27-18-11-12-26-21(18)25)17-14-23(13-15-7-3-1-4-8-15)22-19(17)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2/t18-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate?
[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8536992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).