[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

C19H12ClFN4O3 — CID 78860670

IUPAC[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2Cl)o1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C19H12ClFN4O3/c20-14-4-2-1-3-13(14)18-25-24-17(28-18)10-27-19(26)16-9-15(22-23-16)11-5-7-12(21)8-6-11/h1-9H,10H2,(H,22,23)
InChIKeyDWZNZPFAKIBOPU-UHFFFAOYSA-N
MW398.78 g/mol
LogP4.28
Rot. Bonds5

About [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 78860670) has the molecular formula C19H12ClFN4O3 and a molecular weight of 398.78 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID78860670
Molecular FormulaC19H12ClFN4O3
Molecular Weight398.78 g/mol
Exact Mass398.06
IUPAC Name[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2Cl)o1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C19H12ClFN4O3/c20-14-4-2-1-3-13(14)18-25-24-17(28-18)10-27-19(26)16-9-15(22-23-16)11-5-7-12(21)8-6-11/h1-9H,10H2,(H,22,23)
InChIKeyDWZNZPFAKIBOPU-UHFFFAOYSA-N
XLogP4.28
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760380
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl butanoate
CID 78761992
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate
CID 78760319
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylcyclopropane-1-carboxylate
CID 78760443
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate
CID 78759935
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 16612344
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
(5-chloro-1-methylimidazol-2-yl)methyl 3-(2-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 167895155
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 78860670) is [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is O=C(OCc1nnc(-c2ccccc2Cl)o1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is DWZNZPFAKIBOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O3/c20-14-4-2-1-3-13(14)18-25-24-17(28-18)10-27-19(26)16-9-15(22-23-16)11-5-7-12(21)8-6-11/h1-9H,10H2,(H,22,23).
What are the key properties of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 398.78 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 78860670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).