1-deuterio-3-methylpyrazole

C4H6N2 — CID 135052774

IUPAC1-deuterio-3-methylpyrazole
SMILES[2H]n1ccc(C)n1
InChIInChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)/i/hD
InChIKeyXKVUYEYANWFIJX-DYCDLGHISA-N
MW83.11 g/mol
LogP0.72
Rot. Bonds

About 1-deuterio-3-methylpyrazole

1-deuterio-3-methylpyrazole (PubChem CID 135052774) has the molecular formula C4H6N2 and a molecular weight of 83.11 g/mol. Its IUPAC name is 1-deuterio-3-methylpyrazole.

Molecular Properties

Compound Name1-deuterio-3-methylpyrazole
PubChem CID135052774
Molecular FormulaC4H6N2
Molecular Weight83.11 g/mol
Exact Mass83.06
IUPAC Name1-deuterio-3-methylpyrazole
SMILES[2H]n1ccc(C)n1
InChIInChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)/i/hD
InChIKeyXKVUYEYANWFIJX-DYCDLGHISA-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 ≤ 50083.11
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-3-methylpyrazole?
The IUPAC name of 1-deuterio-3-methylpyrazole (CID 135052774) is 1-deuterio-3-methylpyrazole.
What is the SMILES notation for 1-deuterio-3-methylpyrazole?
The canonical SMILES for 1-deuterio-3-methylpyrazole is [2H]n1ccc(C)n1.
What is the InChIKey of 1-deuterio-3-methylpyrazole?
The InChIKey is XKVUYEYANWFIJX-DYCDLGHISA-N. The full InChI is InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)/i/hD.
What are the key properties of 1-deuterio-3-methylpyrazole?
1-deuterio-3-methylpyrazole has a molecular weight of 83.11 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-deuterio-3-methylpyrazole is sourced from PubChem (CID 135052774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).