1H-pyrazole-4,5-dicarbaldehyde

C5H4N2O2 — CID 19933051

IUPAC1H-pyrazole-4,5-dicarbaldehyde
SMILESO=Cc1cn[nH]c1C=O
InChIInChI=1S/C5H4N2O2/c8-2-4-1-6-7-5(4)3-9/h1-3H,(H,6,7)
InChIKeyTXXFIWSYDDTMBU-UHFFFAOYSA-N
MW124.10 g/mol
LogP0.03
Rot. Bonds2

About 1H-pyrazole-4,5-dicarbaldehyde

1H-pyrazole-4,5-dicarbaldehyde (PubChem CID 19933051) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 1H-pyrazole-4,5-dicarbaldehyde.

Molecular Properties

Compound Name1H-pyrazole-4,5-dicarbaldehyde
PubChem CID19933051
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name1H-pyrazole-4,5-dicarbaldehyde
SMILESO=Cc1cn[nH]c1C=O
InChIInChI=1S/C5H4N2O2/c8-2-4-1-6-7-5(4)3-9/h1-3H,(H,6,7)
InChIKeyTXXFIWSYDDTMBU-UHFFFAOYSA-N
XLogP0.03
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 50.03
H-Bond Donors ≤ 51
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 1H-pyrazole-4,5-dicarbaldehyde?
The IUPAC name of 1H-pyrazole-4,5-dicarbaldehyde (CID 19933051) is 1H-pyrazole-4,5-dicarbaldehyde.
What is the SMILES notation for 1H-pyrazole-4,5-dicarbaldehyde?
The canonical SMILES for 1H-pyrazole-4,5-dicarbaldehyde is O=Cc1cn[nH]c1C=O.
What is the InChIKey of 1H-pyrazole-4,5-dicarbaldehyde?
The InChIKey is TXXFIWSYDDTMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c8-2-4-1-6-7-5(4)3-9/h1-3H,(H,6,7).
What are the key properties of 1H-pyrazole-4,5-dicarbaldehyde?
1H-pyrazole-4,5-dicarbaldehyde has a molecular weight of 124.10 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4,5-dicarbaldehyde is sourced from PubChem (CID 19933051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).