5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde

C9H14N2O2 — CID 23337903

IUPAC5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCOc1c(C=O)c(C)nn1C(C)C
InChIInChI=1S/C9H14N2O2/c1-6(2)11-9(13-4)8(5-12)7(3)10-11/h5-6H,1-4H3
InChIKeyNUPATUCJCJDUOB-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.59
Rot. Bonds3

About 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde

5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 23337903) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID23337903
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCOc1c(C=O)c(C)nn1C(C)C
InChIInChI=1S/C9H14N2O2/c1-6(2)11-9(13-4)8(5-12)7(3)10-11/h5-6H,1-4H3
InChIKeyNUPATUCJCJDUOB-UHFFFAOYSA-N
XLogP1.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.59
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-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde (CID 23337903) is 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde is COc1c(C=O)c(C)nn1C(C)C.
What is the InChIKey of 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is NUPATUCJCJDUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(2)11-9(13-4)8(5-12)7(3)10-11/h5-6H,1-4H3.
What are the key properties of 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde?
5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 23337903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).