3,4,5-trideuterio-1H-pyrazole

C3H4N2 — CID 90699184

IUPAC3,4,5-trideuterio-1H-pyrazole
SMILES[2H]c1n[nH]c([2H])c1[2H]
InChIInChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/i1D,2D,3D
InChIKeyWTKZEGDFNFYCGP-CBYSEHNBSA-N
MW71.10 g/mol
LogP0.41
Rot. Bonds

About 3,4,5-trideuterio-1H-pyrazole

3,4,5-trideuterio-1H-pyrazole (PubChem CID 90699184) has the molecular formula C3H4N2 and a molecular weight of 71.10 g/mol. Its IUPAC name is 3,4,5-trideuterio-1H-pyrazole.

Molecular Properties

Compound Name3,4,5-trideuterio-1H-pyrazole
PubChem CID90699184
Molecular FormulaC3H4N2
Molecular Weight71.10 g/mol
Exact Mass71.06
IUPAC Name3,4,5-trideuterio-1H-pyrazole
SMILES[2H]c1n[nH]c([2H])c1[2H]
InChIInChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/i1D,2D,3D
InChIKeyWTKZEGDFNFYCGP-CBYSEHNBSA-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 ≤ 50071.10
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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CID 11251979
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CID 6426710
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CID 11829352
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CID 78034
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CID 15055508
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CID 190350
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CID 3416953
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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trideuterio-1H-pyrazole?
The IUPAC name of 3,4,5-trideuterio-1H-pyrazole (CID 90699184) is 3,4,5-trideuterio-1H-pyrazole.
What is the SMILES notation for 3,4,5-trideuterio-1H-pyrazole?
The canonical SMILES for 3,4,5-trideuterio-1H-pyrazole is [2H]c1n[nH]c([2H])c1[2H].
What is the InChIKey of 3,4,5-trideuterio-1H-pyrazole?
The InChIKey is WTKZEGDFNFYCGP-CBYSEHNBSA-N. The full InChI is InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/i1D,2D,3D.
What are the key properties of 3,4,5-trideuterio-1H-pyrazole?
3,4,5-trideuterio-1H-pyrazole has a molecular weight of 71.10 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 3,4,5-trideuterio-1H-pyrazole is sourced from PubChem (CID 90699184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).