3-chloro-4-methylpyrazole-1-carbaldehyde

C5H5ClN2O — CID 164546316

IUPAC3-chloro-4-methylpyrazole-1-carbaldehyde
SMILESCc1cn(C=O)nc1Cl
InChIInChI=1S/C5H5ClN2O/c1-4-2-8(3-9)7-5(4)6/h2-3H,1H3
InChIKeyMGLICJCZWKGAKD-UHFFFAOYSA-N
MW144.56 g/mol
LogP0.88
Rot. Bonds1

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

3-chloro-4-methylpyrazole-1-carbaldehyde (PubChem CID 164546316) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 3-chloro-4-methylpyrazole-1-carbaldehyde.

Molecular Properties

Compound Name3-chloro-4-methylpyrazole-1-carbaldehyde
PubChem CID164546316
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name3-chloro-4-methylpyrazole-1-carbaldehyde
SMILESCc1cn(C=O)nc1Cl
InChIInChI=1S/C5H5ClN2O/c1-4-2-8(3-9)7-5(4)6/h2-3H,1H3
InChIKeyMGLICJCZWKGAKD-UHFFFAOYSA-N
XLogP0.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.88
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-chloro-4-methylpyrazole-1-carbaldehyde?
The IUPAC name of 3-chloro-4-methylpyrazole-1-carbaldehyde (CID 164546316) is 3-chloro-4-methylpyrazole-1-carbaldehyde.
What is the SMILES notation for 3-chloro-4-methylpyrazole-1-carbaldehyde?
The canonical SMILES for 3-chloro-4-methylpyrazole-1-carbaldehyde is Cc1cn(C=O)nc1Cl.
What is the InChIKey of 3-chloro-4-methylpyrazole-1-carbaldehyde?
The InChIKey is MGLICJCZWKGAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-4-2-8(3-9)7-5(4)6/h2-3H,1H3.
What are the key properties of 3-chloro-4-methylpyrazole-1-carbaldehyde?
3-chloro-4-methylpyrazole-1-carbaldehyde has a molecular weight of 144.56 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylpyrazole-1-carbaldehyde is sourced from PubChem (CID 164546316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).