ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C13H18N4O3S — CID 116700283

IUPACethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2cc(CC)nn2CC)o1
InChIInChI=1S/C13H18N4O3S/c1-4-9-7-10(17(5-2)16-9)8-21-13-15-14-11(20-13)12(18)19-6-3/h7H,4-6,8H2,1-3H3
InChIKeyKQVSQHHHXKCMRS-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.32
Rot. Bonds7

About ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700283) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700283
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2cc(CC)nn2CC)o1
InChIInChI=1S/C13H18N4O3S/c1-4-9-7-10(17(5-2)16-9)8-21-13-15-14-11(20-13)12(18)19-6-3/h7H,4-6,8H2,1-3H3
InChIKeyKQVSQHHHXKCMRS-UHFFFAOYSA-N
XLogP2.32
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
ethyl 5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 103037761
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
ethyl 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699811
ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700283) is ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCc2cc(CC)nn2CC)o1.
What is the InChIKey of ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KQVSQHHHXKCMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-9-7-10(17(5-2)16-9)8-21-13-15-14-11(20-13)12(18)19-6-3/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).