5-methoxy-1-methylpyrazole-3-carbaldehyde

C6H8N2O2 — CID 87114250

IUPAC5-methoxy-1-methylpyrazole-3-carbaldehyde
SMILESCOc1cc(C=O)nn1C
InChIInChI=1S/C6H8N2O2/c1-8-6(10-2)3-5(4-9)7-8/h3-4H,1-2H3
InChIKeyUCQSNTPYUDCSNZ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.24
Rot. Bonds2

About 5-methoxy-1-methylpyrazole-3-carbaldehyde

5-methoxy-1-methylpyrazole-3-carbaldehyde (PubChem CID 87114250) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 5-methoxy-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-1-methylpyrazole-3-carbaldehyde
PubChem CID87114250
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name5-methoxy-1-methylpyrazole-3-carbaldehyde
SMILESCOc1cc(C=O)nn1C
InChIInChI=1S/C6H8N2O2/c1-8-6(10-2)3-5(4-9)7-8/h3-4H,1-2H3
InChIKeyUCQSNTPYUDCSNZ-UHFFFAOYSA-N
XLogP0.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 5-methoxy-1-methylpyrazole-3-carbaldehyde (CID 87114250) is 5-methoxy-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-1-methylpyrazole-3-carbaldehyde is COc1cc(C=O)nn1C.
What is the InChIKey of 5-methoxy-1-methylpyrazole-3-carbaldehyde?
The InChIKey is UCQSNTPYUDCSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-8-6(10-2)3-5(4-9)7-8/h3-4H,1-2H3.
What are the key properties of 5-methoxy-1-methylpyrazole-3-carbaldehyde?
5-methoxy-1-methylpyrazole-3-carbaldehyde has a molecular weight of 140.14 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 87114250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).