5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole

C21H19ClN4O3 — CID 154854498

IUPAC5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2[nH]ncc2-c2nc(-c3ccccc3OCC)no2)cc1Cl
InChIInChI=1S/C21H19ClN4O3/c1-3-27-17-8-6-5-7-14(17)20-24-21(29-26-20)15-12-23-25-19(15)13-9-10-18(28-4-2)16(22)11-13/h5-12H,3-4H2,1-2H3,(H,23,25)
InChIKeyPZTFMNDBYWDQDL-UHFFFAOYSA-N
MW410.86 g/mol
LogP5.24
Rot. Bonds7

About 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole

5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 154854498) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
PubChem CID154854498
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2[nH]ncc2-c2nc(-c3ccccc3OCC)no2)cc1Cl
InChIInChI=1S/C21H19ClN4O3/c1-3-27-17-8-6-5-7-14(17)20-24-21(29-26-20)15-12-23-25-19(15)13-9-10-18(28-4-2)16(22)11-13/h5-12H,3-4H2,1-2H3,(H,23,25)
InChIKeyPZTFMNDBYWDQDL-UHFFFAOYSA-N
XLogP5.24
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 115534543
5-(2-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 19658008
3-(2-ethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 94069225
5-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 115533139
5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 976021
3-(3-bromophenyl)-5-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 2231572
N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
CID 126456922
3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59556589
5-(2-ethoxyphenyl)-3-(1-ethylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030882
5-(2-ethoxyphenyl)-4-methyl-1H-pyrazole
CID 70801967
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
3-[3-chloro-4-[(4-methylcyclohexyl)methoxy]phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59556650

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole (CID 154854498) is 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole is CCOc1ccc(-c2[nH]ncc2-c2nc(-c3ccccc3OCC)no2)cc1Cl.
What is the InChIKey of 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is PZTFMNDBYWDQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-3-27-17-8-6-5-7-14(17)20-24-21(29-26-20)15-12-23-25-19(15)13-9-10-18(28-4-2)16(22)11-13/h5-12H,3-4H2,1-2H3,(H,23,25).
What are the key properties of 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 410.86 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 154854498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).