3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde

C9H12N2O — CID 43647154

IUPAC3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(C)c(C=O)c1C
InChIInChI=1S/C9H12N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h4,6H,1,5H2,2-3H3
InChIKeyADAFMKMRZDCHLP-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.50
Rot. Bonds3

About 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde

3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde (PubChem CID 43647154) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde
PubChem CID43647154
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(C)c(C=O)c1C
InChIInChI=1S/C9H12N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h4,6H,1,5H2,2-3H3
InChIKeyADAFMKMRZDCHLP-UHFFFAOYSA-N
XLogP1.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde (CID 43647154) is 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde is C=CCn1nc(C)c(C=O)c1C.
What is the InChIKey of 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde?
The InChIKey is ADAFMKMRZDCHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h4,6H,1,5H2,2-3H3.
What are the key properties of 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde?
3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde has a molecular weight of 164.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-prop-2-enylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43647154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).