1,4,5-trideuterio-3-methylpyrazole

C4H6N2 — CID 135052785

IUPAC1,4,5-trideuterio-3-methylpyrazole
SMILES[2H]c1c(C)nn([2H])c1[2H]
InChIInChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)/i2D,3D/hD
InChIKeyXKVUYEYANWFIJX-GTDALWBISA-N
MW85.12 g/mol
LogP0.72
Rot. Bonds

About 1,4,5-trideuterio-3-methylpyrazole

1,4,5-trideuterio-3-methylpyrazole (PubChem CID 135052785) has the molecular formula C4H6N2 and a molecular weight of 85.12 g/mol. Its IUPAC name is 1,4,5-trideuterio-3-methylpyrazole.

Molecular Properties

Compound Name1,4,5-trideuterio-3-methylpyrazole
PubChem CID135052785
Molecular FormulaC4H6N2
Molecular Weight85.12 g/mol
Exact Mass85.07
IUPAC Name1,4,5-trideuterio-3-methylpyrazole
SMILES[2H]c1c(C)nn([2H])c1[2H]
InChIInChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)/i2D,3D/hD
InChIKeyXKVUYEYANWFIJX-GTDALWBISA-N
XLogP0.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.12
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,4,5-trideuterio-3-methylpyrazole 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 1,4,5-trideuterio-3-methylpyrazole?
The IUPAC name of 1,4,5-trideuterio-3-methylpyrazole (CID 135052785) is 1,4,5-trideuterio-3-methylpyrazole.
What is the SMILES notation for 1,4,5-trideuterio-3-methylpyrazole?
The canonical SMILES for 1,4,5-trideuterio-3-methylpyrazole is [2H]c1c(C)nn([2H])c1[2H].
What is the InChIKey of 1,4,5-trideuterio-3-methylpyrazole?
The InChIKey is XKVUYEYANWFIJX-GTDALWBISA-N. The full InChI is InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)/i2D,3D/hD.
What are the key properties of 1,4,5-trideuterio-3-methylpyrazole?
1,4,5-trideuterio-3-methylpyrazole has a molecular weight of 85.12 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trideuterio-3-methylpyrazole is sourced from PubChem (CID 135052785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).