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

C14H20N4O3S — CID 23006822

IUPACmethyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2cc(C)nn2CC(C)C)o1
InChIInChI=1S/C14H20N4O3S/c1-9(2)8-18-11(7-10(3)17-18)13-15-16-14(21-13)22-6-5-12(19)20-4/h7,9H,5-6,8H2,1-4H3
InChIKeyFOMKLKRHGJLEKI-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.55
Rot. Bonds7

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

methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 23006822) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID23006822
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Namemethyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2cc(C)nn2CC(C)C)o1
InChIInChI=1S/C14H20N4O3S/c1-9(2)8-18-11(7-10(3)17-18)13-15-16-14(21-13)22-6-5-12(19)20-4/h7,9H,5-6,8H2,1-4H3
InChIKeyFOMKLKRHGJLEKI-UHFFFAOYSA-N
XLogP2.55
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 3-[[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 23006806
methyl 2-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006785
2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 23006771
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006751
N-[(2S)-butan-2-yl]-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683443
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4823844
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
methyl 3-[(5-cyclopentyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 23006669
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 23006822) is methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is COC(=O)CCSc1nnc(-c2cc(C)nn2CC(C)C)o1.
What is the InChIKey of methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is FOMKLKRHGJLEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-9(2)8-18-11(7-10(3)17-18)13-15-16-14(21-13)22-6-5-12(19)20-4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 324.41 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 23006822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).