5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

C12H11ClN2O2 — CID 2766865

IUPAC5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2cccc(Cl)c2)c1C=O
InChIInChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(15(2)14-8)17-10-5-3-4-9(13)6-10/h3-7H,1-2H3
InChIKeyGNDGZRZKOITABU-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.99
Rot. Bonds3

About 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 2766865) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID2766865
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2cccc(Cl)c2)c1C=O
InChIInChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(15(2)14-8)17-10-5-3-4-9(13)6-10/h3-7H,1-2H3
InChIKeyGNDGZRZKOITABU-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (CID 2766865) is 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(Oc2cccc(Cl)c2)c1C=O.
What is the InChIKey of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is GNDGZRZKOITABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(15(2)14-8)17-10-5-3-4-9(13)6-10/h3-7H,1-2H3.
What are the key properties of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 250.69 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2766865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).