3-methoxy-1-methylpyrazole-5-carbaldehyde

C6H8N2O2 — CID 57440994

IUPAC3-methoxy-1-methylpyrazole-5-carbaldehyde
SMILESCOc1cc(C=O)n(C)n1
InChIInChI=1S/C6H8N2O2/c1-8-5(4-9)3-6(7-8)10-2/h3-4H,1-2H3
InChIKeyPRDYUGCCINKGMR-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.24
Rot. Bonds2

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

3-methoxy-1-methylpyrazole-5-carbaldehyde (PubChem CID 57440994) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-methoxy-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-1-methylpyrazole-5-carbaldehyde
PubChem CID57440994
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name3-methoxy-1-methylpyrazole-5-carbaldehyde
SMILESCOc1cc(C=O)n(C)n1
InChIInChI=1S/C6H8N2O2/c1-8-5(4-9)3-6(7-8)10-2/h3-4H,1-2H3
InChIKeyPRDYUGCCINKGMR-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 3-methoxy-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 3-methoxy-1-methylpyrazole-5-carbaldehyde (CID 57440994) is 3-methoxy-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-methoxy-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-methoxy-1-methylpyrazole-5-carbaldehyde is COc1cc(C=O)n(C)n1.
What is the InChIKey of 3-methoxy-1-methylpyrazole-5-carbaldehyde?
The InChIKey is PRDYUGCCINKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-8-5(4-9)3-6(7-8)10-2/h3-4H,1-2H3.
What are the key properties of 3-methoxy-1-methylpyrazole-5-carbaldehyde?
3-methoxy-1-methylpyrazole-5-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 3-methoxy-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 57440994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).