ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C11H11N5O3S — CID 116700479

IUPACethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2c(C#N)c(C)nn2C)o1
InChIInChI=1S/C11H11N5O3S/c1-4-18-10(17)8-13-14-11(19-8)20-9-7(5-12)6(2)15-16(9)3/h4H2,1-3H3
InChIKeyQTAAQCFTCHIUPF-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.31
Rot. Bonds4

About ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700479) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700479
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Nameethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2c(C#N)c(C)nn2C)o1
InChIInChI=1S/C11H11N5O3S/c1-4-18-10(17)8-13-14-11(19-8)20-9-7(5-12)6(2)15-16(9)3/h4H2,1-3H3
InChIKeyQTAAQCFTCHIUPF-UHFFFAOYSA-N
XLogP1.31
TPSA106.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699902
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410
ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700522
ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
CID 63752008
ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700352
ethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate
CID 63758747
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
1,3-dimethyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid
CID 63751459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116700479) is ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2c(C#N)c(C)nn2C)o1.
What is the InChIKey of ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is QTAAQCFTCHIUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c1-4-18-10(17)8-13-14-11(19-8)20-9-7(5-12)6(2)15-16(9)3/h4H2,1-3H3.
What are the key properties of ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).