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

C8H12N2O — CID 57441002

IUPAC1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde
SMILESCC(C)c1cc(C=O)n(C)n1
InChIInChI=1S/C8H12N2O/c1-6(2)8-4-7(5-11)10(3)9-8/h4-6H,1-3H3
InChIKeyIJWYQMULIIWETC-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.36
Rot. Bonds2

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

1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde (PubChem CID 57441002) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde
PubChem CID57441002
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde
SMILESCC(C)c1cc(C=O)n(C)n1
InChIInChI=1S/C8H12N2O/c1-6(2)8-4-7(5-11)10(3)9-8/h4-6H,1-3H3
InChIKeyIJWYQMULIIWETC-UHFFFAOYSA-N
XLogP1.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-propan-2-ylpyrazole-5-carbaldehyde?
The IUPAC name of 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde (CID 57441002) is 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde.
What is the SMILES notation for 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde?
The canonical SMILES for 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde is CC(C)c1cc(C=O)n(C)n1.
What is the InChIKey of 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde?
The InChIKey is IJWYQMULIIWETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6(2)8-4-7(5-11)10(3)9-8/h4-6H,1-3H3.
What are the key properties of 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde?
1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylpyrazole-5-carbaldehyde is sourced from PubChem (CID 57441002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).