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

C13H18N4O3 — CID 65195176

IUPAC2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nc(-c2cnn(C)c2)no1)C(=O)O
InChIInChI=1S/C13H18N4O3/c1-8(2)13(3,12(18)19)5-10-15-11(16-20-10)9-6-14-17(4)7-9/h6-8H,5H2,1-4H3,(H,18,19)
InChIKeySCZDVBUZTCJOMF-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.76
Rot. Bonds5

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

2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (PubChem CID 65195176) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
PubChem CID65195176
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCC(C)C(C)(Cc1nc(-c2cnn(C)c2)no1)C(=O)O
InChIInChI=1S/C13H18N4O3/c1-8(2)13(3,12(18)19)5-10-15-11(16-20-10)9-6-14-17(4)7-9/h6-8H,5H2,1-4H3,(H,18,19)
InChIKeySCZDVBUZTCJOMF-UHFFFAOYSA-N
XLogP1.76
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (CID 65195176) is 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is CC(C)C(C)(Cc1nc(-c2cnn(C)c2)no1)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The InChIKey is SCZDVBUZTCJOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(2)13(3,12(18)19)5-10-15-11(16-20-10)9-6-14-17(4)7-9/h6-8H,5H2,1-4H3,(H,18,19).
What are the key properties of 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 65195176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).