5-deuterio-1H-pyrazole

C3H4N2 — CID 54448774

IUPAC5-deuterio-1H-pyrazole
SMILES[2H]c1ccn[nH]1
InChIInChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/i2D
InChIKeyWTKZEGDFNFYCGP-VMNATFBRSA-N
MW69.09 g/mol
LogP0.41
Rot. Bonds

About 5-deuterio-1H-pyrazole

5-deuterio-1H-pyrazole (PubChem CID 54448774) has the molecular formula C3H4N2 and a molecular weight of 69.09 g/mol. Its IUPAC name is 5-deuterio-1H-pyrazole.

Molecular Properties

Compound Name5-deuterio-1H-pyrazole
PubChem CID54448774
Molecular FormulaC3H4N2
Molecular Weight69.09 g/mol
Exact Mass69.04
IUPAC Name5-deuterio-1H-pyrazole
SMILES[2H]c1ccn[nH]1
InChIInChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/i2D
InChIKeyWTKZEGDFNFYCGP-VMNATFBRSA-N
XLogP0.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50069.09
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-deuterio-1H-pyrazole?
The IUPAC name of 5-deuterio-1H-pyrazole (CID 54448774) is 5-deuterio-1H-pyrazole.
What is the SMILES notation for 5-deuterio-1H-pyrazole?
The canonical SMILES for 5-deuterio-1H-pyrazole is [2H]c1ccn[nH]1.
What is the InChIKey of 5-deuterio-1H-pyrazole?
The InChIKey is WTKZEGDFNFYCGP-VMNATFBRSA-N. The full InChI is InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/i2D.
What are the key properties of 5-deuterio-1H-pyrazole?
5-deuterio-1H-pyrazole has a molecular weight of 69.09 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1H-pyrazole is sourced from PubChem (CID 54448774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).