3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid

C12H18N6O2 — CID 115429274

IUPAC3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCc1cc(-c2nnnn2CC(C)(C)C(=O)O)n(C)n1
InChIInChI=1S/C12H18N6O2/c1-5-8-6-9(17(4)14-8)10-13-15-16-18(10)7-12(2,3)11(19)20/h6H,5,7H2,1-4H3,(H,19,20)
InChIKeyPENHPVVPQQHUCF-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.75
Rot. Bonds5

About 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid

3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 115429274) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID115429274
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCc1cc(-c2nnnn2CC(C)(C)C(=O)O)n(C)n1
InChIInChI=1S/C12H18N6O2/c1-5-8-6-9(17(4)14-8)10-13-15-16-18(10)7-12(2,3)11(19)20/h6H,5,7H2,1-4H3,(H,19,20)
InChIKeyPENHPVVPQQHUCF-UHFFFAOYSA-N
XLogP0.75
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429183
4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541613
2-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]propanoic acid
CID 66120183
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233
2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid
CID 112735739
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
3-[5-(2,4-difluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429102
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429084
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 102885720
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (CID 115429274) is 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is CCc1cc(-c2nnnn2CC(C)(C)C(=O)O)n(C)n1.
What is the InChIKey of 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is PENHPVVPQQHUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-5-8-6-9(17(4)14-8)10-13-15-16-18(10)7-12(2,3)11(19)20/h6H,5,7H2,1-4H3,(H,19,20).
What are the key properties of 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 278.32 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115429274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).