5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde

C10H10ClFN2O — CID 87296179

IUPAC5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(C(F)C=C)c(C=O)c1Cl
InChIInChI=1S/C10H10ClFN2O/c1-3-5-14-10(11)7(6-15)9(13-14)8(12)4-2/h3-4,6,8H,1-2,5H2
InChIKeyIKJHDADQYLOUQT-UHFFFAOYSA-N
MW228.65 g/mol
LogP2.73
Rot. Bonds5

About 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde

5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde (PubChem CID 87296179) has the molecular formula C10H10ClFN2O and a molecular weight of 228.65 g/mol. Its IUPAC name is 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde
PubChem CID87296179
Molecular FormulaC10H10ClFN2O
Molecular Weight228.65 g/mol
Exact Mass228.05
IUPAC Name5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(C(F)C=C)c(C=O)c1Cl
InChIInChI=1S/C10H10ClFN2O/c1-3-5-14-10(11)7(6-15)9(13-14)8(12)4-2/h3-4,6,8H,1-2,5H2
InChIKeyIKJHDADQYLOUQT-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.73
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'}

Analyze 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde (CID 87296179) is 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde is C=CCn1nc(C(F)C=C)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The InChIKey is IKJHDADQYLOUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O/c1-3-5-14-10(11)7(6-15)9(13-14)8(12)4-2/h3-4,6,8H,1-2,5H2.
What are the key properties of 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde has a molecular weight of 228.65 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87296179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).