3-cyclobutyl-1-methylpyrazole-4-carbaldehyde

C9H12N2O — CID 129415966

IUPAC3-cyclobutyl-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C2CCC2)n1
InChIInChI=1S/C9H12N2O/c1-11-5-8(6-12)9(10-11)7-3-2-4-7/h5-7H,2-4H2,1H3
InChIKeyYKYNGRPYRYZRQW-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.50
Rot. Bonds2

About 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde

3-cyclobutyl-1-methylpyrazole-4-carbaldehyde (PubChem CID 129415966) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cyclobutyl-1-methylpyrazole-4-carbaldehyde
PubChem CID129415966
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-cyclobutyl-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C2CCC2)n1
InChIInChI=1S/C9H12N2O/c1-11-5-8(6-12)9(10-11)7-3-2-4-7/h5-7H,2-4H2,1H3
InChIKeyYKYNGRPYRYZRQW-UHFFFAOYSA-N
XLogP1.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.50
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 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde (CID 129415966) is 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde is Cn1cc(C=O)c(C2CCC2)n1.
What is the InChIKey of 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde?
The InChIKey is YKYNGRPYRYZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-11-5-8(6-12)9(10-11)7-3-2-4-7/h5-7H,2-4H2,1H3.
What are the key properties of 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde?
3-cyclobutyl-1-methylpyrazole-4-carbaldehyde has a molecular weight of 164.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 129415966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).