2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde

C12H11ClN2O — CID 83896288

IUPAC2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde
SMILESCc1nn(-c2ccccc2Cl)cc1CC=O
InChIInChI=1S/C12H11ClN2O/c1-9-10(6-7-16)8-15(14-9)12-5-3-2-4-11(12)13/h2-5,7-8H,6H2,1H3
InChIKeyGGBCZDJRFVLPML-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.58
Rot. Bonds3

About 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde

2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde (PubChem CID 83896288) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde
PubChem CID83896288
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde
SMILESCc1nn(-c2ccccc2Cl)cc1CC=O
InChIInChI=1S/C12H11ClN2O/c1-9-10(6-7-16)8-15(14-9)12-5-3-2-4-11(12)13/h2-5,7-8H,6H2,1H3
InChIKeyGGBCZDJRFVLPML-UHFFFAOYSA-N
XLogP2.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.58
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 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde (CID 83896288) is 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde is Cc1nn(-c2ccccc2Cl)cc1CC=O.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde?
The InChIKey is GGBCZDJRFVLPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-9-10(6-7-16)8-15(14-9)12-5-3-2-4-11(12)13/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde?
2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde has a molecular weight of 234.69 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde is sourced from PubChem (CID 83896288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).