4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid

C12H18N6O2 — CID 80541613

IUPAC4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCc1cc(-c2nnnn2CCC(C)C(=O)O)n(C)n1
InChIInChI=1S/C12H18N6O2/c1-4-9-7-10(17(3)14-9)11-13-15-16-18(11)6-5-8(2)12(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)
InChIKeyIBIZIFYYJYQBNJ-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.75
Rot. Bonds6

About 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541613) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541613
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCc1cc(-c2nnnn2CCC(C)C(=O)O)n(C)n1
InChIInChI=1S/C12H18N6O2/c1-4-9-7-10(17(3)14-9)11-13-15-16-18(11)6-5-8(2)12(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)
InChIKeyIBIZIFYYJYQBNJ-UHFFFAOYSA-N
XLogP0.75
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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

Analyze 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541613) is 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid is CCc1cc(-c2nnnn2CCC(C)C(=O)O)n(C)n1.
What is the InChIKey of 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is IBIZIFYYJYQBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-4-9-7-10(17(3)14-9)11-13-15-16-18(11)6-5-8(2)12(19)20/h7-8H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 278.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).