1-(trideuteriomethyl)pyrazole-4-carbaldehyde

C5H6N2O — CID 167717536

IUPAC1-(trideuteriomethyl)pyrazole-4-carbaldehyde
SMILES[2H]C([2H])([2H])n1cc(C=O)cn1
InChIInChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3/i1D3
InChIKeyMYFZXSOYJVWTBL-FIBGUPNXSA-N
MW113.13 g/mol
LogP0.23
Rot. Bonds2

About 1-(trideuteriomethyl)pyrazole-4-carbaldehyde

1-(trideuteriomethyl)pyrazole-4-carbaldehyde (PubChem CID 167717536) has the molecular formula C5H6N2O and a molecular weight of 113.13 g/mol. Its IUPAC name is 1-(trideuteriomethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(trideuteriomethyl)pyrazole-4-carbaldehyde
PubChem CID167717536
Molecular FormulaC5H6N2O
Molecular Weight113.13 g/mol
Exact Mass113.07
IUPAC Name1-(trideuteriomethyl)pyrazole-4-carbaldehyde
SMILES[2H]C([2H])([2H])n1cc(C=O)cn1
InChIInChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3/i1D3
InChIKeyMYFZXSOYJVWTBL-FIBGUPNXSA-N
XLogP0.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.13
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(trideuteriomethyl)pyrazole-4-carbaldehyde (CID 167717536) is 1-(trideuteriomethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(trideuteriomethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(trideuteriomethyl)pyrazole-4-carbaldehyde is [2H]C([2H])([2H])n1cc(C=O)cn1.
What is the InChIKey of 1-(trideuteriomethyl)pyrazole-4-carbaldehyde?
The InChIKey is MYFZXSOYJVWTBL-FIBGUPNXSA-N. The full InChI is InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3/i1D3.
What are the key properties of 1-(trideuteriomethyl)pyrazole-4-carbaldehyde?
1-(trideuteriomethyl)pyrazole-4-carbaldehyde has a molecular weight of 113.13 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 167717536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).