[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C22H20N4O3 — CID 8953249

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H20N4O3/c1-14-19(15(2)26(25-14)18-12-8-5-9-13-18)22(27)28-16(3)20-23-24-21(29-20)17-10-6-4-7-11-17/h4-13,16H,1-3H3/t16-/m0/s1
InChIKeyAZFKLZGBLNRIJN-INIZCTEOSA-N
MW388.43 g/mol
LogP4.46
Rot. Bonds5

About [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 8953249) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID8953249
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C22H20N4O3/c1-14-19(15(2)26(25-14)18-12-8-5-9-13-18)22(27)28-16(3)20-23-24-21(29-20)17-10-6-4-7-11-17/h4-13,16H,1-3H3/t16-/m0/s1
InChIKeyAZFKLZGBLNRIJN-INIZCTEOSA-N
XLogP4.46
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7629767
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55449867
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825432
2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8956381
2-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8956378
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 8953249) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is AZFKLZGBLNRIJN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-19(15(2)26(25-14)18-12-8-5-9-13-18)22(27)28-16(3)20-23-24-21(29-20)17-10-6-4-7-11-17/h4-13,16H,1-3H3/t16-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8953249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).