methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C12H16N4O3S — CID 23006751

IUPACmethyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccn(CC(C)C)n2)o1
InChIInChI=1S/C12H16N4O3S/c1-8(2)6-16-5-4-9(15-16)11-13-14-12(19-11)20-7-10(17)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyRQLBGMTWIPEOJT-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.85
Rot. Bonds6

About methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 23006751) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID23006751
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namemethyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccn(CC(C)C)n2)o1
InChIInChI=1S/C12H16N4O3S/c1-8(2)6-16-5-4-9(15-16)11-13-14-12(19-11)20-7-10(17)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyRQLBGMTWIPEOJT-UHFFFAOYSA-N
XLogP1.85
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
methyl 2-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006785
methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 23006822
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 647980
methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006660
methyl 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 23006648
propan-2-yl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 865311
methyl 3-[[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 23006806
propan-2-yl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 861527
methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007127
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2701885
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22829790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 23006751) is methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccn(CC(C)C)n2)o1.
What is the InChIKey of methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is RQLBGMTWIPEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-8(2)6-16-5-4-9(15-16)11-13-14-12(19-11)20-7-10(17)18-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 296.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23006751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).