3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde

C8H12N2O2 — CID 71757774

IUPAC3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde
SMILESCCc1nn(C)c(OC)c1C=O
InChIInChI=1S/C8H12N2O2/c1-4-7-6(5-11)8(12-3)10(2)9-7/h5H,4H2,1-3H3
InChIKeyHKBSTZGNBKPBKY-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.80
Rot. Bonds3

About 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde

3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde (PubChem CID 71757774) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde
PubChem CID71757774
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde
SMILESCCc1nn(C)c(OC)c1C=O
InChIInChI=1S/C8H12N2O2/c1-4-7-6(5-11)8(12-3)10(2)9-7/h5H,4H2,1-3H3
InChIKeyHKBSTZGNBKPBKY-UHFFFAOYSA-N
XLogP0.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.80
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-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde (CID 71757774) is 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde is CCc1nn(C)c(OC)c1C=O.
What is the InChIKey of 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde?
The InChIKey is HKBSTZGNBKPBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-7-6(5-11)8(12-3)10(2)9-7/h5H,4H2,1-3H3.
What are the key properties of 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde?
3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde has a molecular weight of 168.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 71757774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).