1,3-dimethyl-1H-pyrazole-4-carbaldehyde

C6H8N2O — CID 847285

IUPAC1,3-dimethylpyrazole-4-carbaldehyde
SMILESCC1=NN(C=C1C=O)C
InChIInChI=1S/C6H8N2O/c1-5-6(4-9)3-8(2)7-5/h3-4H,1-2H3
InChIKeyIGJREDVLGVEPFI-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.10
Rot. Bonds1

About 1,3-dimethyl-1H-pyrazole-4-carbaldehyde

1,3-dimethyl-1H-pyrazole-4-carbaldehyde (PubChem CID 847285) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-1H-pyrazole-4-carbaldehyde
PubChem CID847285
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1,3-dimethylpyrazole-4-carbaldehyde
SMILESCC1=NN(C=C1C=O)C
InChIInChI=1S/C6H8N2O/c1-5-6(4-9)3-8(2)7-5/h3-4H,1-2H3
InChIKeyIGJREDVLGVEPFI-UHFFFAOYSA-N
XLogP0.10
TPSA34.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity116

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-1H-pyrazole-4-carbaldehyde (CID 847285) is 1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-1H-pyrazole-4-carbaldehyde is CC1=NN(C=C1C=O)C.
What is the InChIKey of 1,3-dimethyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is IGJREDVLGVEPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-6(4-9)3-8(2)7-5/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-1H-pyrazole-4-carbaldehyde?
1,3-dimethyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 847285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).