5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one

C21H13ClFN5O2S — CID 45276783

IUPAC5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1nc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1-c1n[nH]c(=O)o1
InChIInChI=1S/C21H13ClFN5O2S/c1-11-18(19-25-26-21(29)30-19)31-20(24-11)16-10-17(12-2-4-13(22)5-3-12)28(27-16)15-8-6-14(23)7-9-15/h2-10H,1H3,(H,26,29)
InChIKeyRMLHTRUOJIOFJY-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.11
Rot. Bonds4

About 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one

5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 45276783) has the molecular formula C21H13ClFN5O2S and a molecular weight of 453.89 g/mol. Its IUPAC name is 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID45276783
Molecular FormulaC21H13ClFN5O2S
Molecular Weight453.89 g/mol
Exact Mass453.05
IUPAC Name5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1nc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1-c1n[nH]c(=O)o1
InChIInChI=1S/C21H13ClFN5O2S/c1-11-18(19-25-26-21(29)30-19)31-20(24-11)16-10-17(12-2-4-13(22)5-3-12)28(27-16)15-8-6-14(23)7-9-15/h2-10H,1H3,(H,26,29)
InChIKeyRMLHTRUOJIOFJY-UHFFFAOYSA-N
XLogP5.11
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one (CID 45276783) is 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one is Cc1nc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1-c1n[nH]c(=O)o1.
What is the InChIKey of 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RMLHTRUOJIOFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O2S/c1-11-18(19-25-26-21(29)30-19)31-20(24-11)16-10-17(12-2-4-13(22)5-3-12)28(27-16)15-8-6-14(23)7-9-15/h2-10H,1H3,(H,26,29).
What are the key properties of 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one?
5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 453.89 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 45276783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).