3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

C12H16N4O3 — CID 65196563

IUPAC3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCn1ccc(-c2noc(CC(C)(C)CC(=O)O)n2)n1
InChIInChI=1S/C12H16N4O3/c1-12(2,7-10(17)18)6-9-13-11(15-19-9)8-4-5-16(3)14-8/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyHTGUOUYNBPZAGI-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.51
Rot. Bonds5

About 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 65196563) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID65196563
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCn1ccc(-c2noc(CC(C)(C)CC(=O)O)n2)n1
InChIInChI=1S/C12H16N4O3/c1-12(2,7-10(17)18)6-9-13-11(15-19-9)8-4-5-16(3)14-8/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyHTGUOUYNBPZAGI-UHFFFAOYSA-N
XLogP1.51
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-dimethyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63840927
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 65196514
1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65198328
methyl 2-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474846
1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65197647
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934394
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934063
4-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65199728
N-ethyl-3,3-dimethyl-1-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65198230
2-methyl-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81072184
5-chloro-3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 65197715
3,3-dimethyl-1-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65197705

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 65196563) is 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is Cn1ccc(-c2noc(CC(C)(C)CC(=O)O)n2)n1.
What is the InChIKey of 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is HTGUOUYNBPZAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2,7-10(17)18)6-9-13-11(15-19-9)8-4-5-16(3)14-8/h4-5H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 65196563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).