3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde

C5H4ClFN2O — CID 130286691

IUPAC3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(Cl)c(C=O)c1F
InChIInChI=1S/C5H4ClFN2O/c1-9-5(7)3(2-10)4(6)8-9/h2H,1H3
InChIKeyYCPPFWONDVBHOL-UHFFFAOYSA-N
MW162.55 g/mol
LogP1.03
Rot. Bonds1

About 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde

3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde (PubChem CID 130286691) has the molecular formula C5H4ClFN2O and a molecular weight of 162.55 g/mol. Its IUPAC name is 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde
PubChem CID130286691
Molecular FormulaC5H4ClFN2O
Molecular Weight162.55 g/mol
Exact Mass162.00
IUPAC Name3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(Cl)c(C=O)c1F
InChIInChI=1S/C5H4ClFN2O/c1-9-5(7)3(2-10)4(6)8-9/h2H,1H3
InChIKeyYCPPFWONDVBHOL-UHFFFAOYSA-N
XLogP1.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.55
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-chloro-5-fluoro-1-methylpyrazole-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 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde (CID 130286691) is 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde is Cn1nc(Cl)c(C=O)c1F.
What is the InChIKey of 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde?
The InChIKey is YCPPFWONDVBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClFN2O/c1-9-5(7)3(2-10)4(6)8-9/h2H,1H3.
What are the key properties of 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde?
3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde has a molecular weight of 162.55 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 130286691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).