1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C14H13ClN4O3S — CID 55506139

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OC(C)c1nnc(-c2cccs2)o1
InChIInChI=1S/C14H13ClN4O3S/c1-7-10(11(15)19(3)18-7)14(20)21-8(2)12-16-17-13(22-12)9-5-4-6-23-9/h4-6,8H,1-3H3
InChIKeySWQMORNZEGUKQX-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.41
Rot. Bonds4

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 55506139) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID55506139
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(Cl)c1C(=O)OC(C)c1nnc(-c2cccs2)o1
InChIInChI=1S/C14H13ClN4O3S/c1-7-10(11(15)19(3)18-7)14(20)21-8(2)12-16-17-13(22-12)9-5-4-6-23-9/h4-6,8H,1-3H3
InChIKeySWQMORNZEGUKQX-UHFFFAOYSA-N
XLogP3.41
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7703140
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(methylamino)benzoate
CID 7602248
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 46825552
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
CID 18198799
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619120
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-methyl-3-pyrrol-1-ylbenzoate
CID 24671221
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55459805

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 55506139) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)c(Cl)c1C(=O)OC(C)c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is SWQMORNZEGUKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3S/c1-7-10(11(15)19(3)18-7)14(20)21-8(2)12-16-17-13(22-12)9-5-4-6-23-9/h4-6,8H,1-3H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 352.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 55506139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).