1,5-dimethylpyrazole-3-carbaldehyde

C6H8N2O — CID 7017101

IUPAC1,5-dimethylpyrazole-3-carbaldehyde
SMILESCc1cc(C=O)nn1C
InChIInChI=1S/C6H8N2O/c1-5-3-6(4-9)7-8(5)2/h3-4H,1-2H3
InChIKeyXSGNECLIVOTMQJ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.54
Rot. Bonds1

About 1,5-dimethylpyrazole-3-carbaldehyde

1,5-dimethylpyrazole-3-carbaldehyde (PubChem CID 7017101) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1,5-dimethylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1,5-dimethylpyrazole-3-carbaldehyde
PubChem CID7017101
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1,5-dimethylpyrazole-3-carbaldehyde
SMILESCc1cc(C=O)nn1C
InChIInChI=1S/C6H8N2O/c1-5-3-6(4-9)7-8(5)2/h3-4H,1-2H3
InChIKeyXSGNECLIVOTMQJ-UHFFFAOYSA-N
XLogP0.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.54
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 1,5-dimethylpyrazole-3-carbaldehyde?
The IUPAC name of 1,5-dimethylpyrazole-3-carbaldehyde (CID 7017101) is 1,5-dimethylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1,5-dimethylpyrazole-3-carbaldehyde?
The canonical SMILES for 1,5-dimethylpyrazole-3-carbaldehyde is Cc1cc(C=O)nn1C.
What is the InChIKey of 1,5-dimethylpyrazole-3-carbaldehyde?
The InChIKey is XSGNECLIVOTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-3-6(4-9)7-8(5)2/h3-4H,1-2H3.
What are the key properties of 1,5-dimethylpyrazole-3-carbaldehyde?
1,5-dimethylpyrazole-3-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrazole-3-carbaldehyde is sourced from PubChem (CID 7017101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).