5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

C13H13ClN2O2 — CID 28951562

IUPAC5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1cc(Oc2c(C=O)c(C)nn2C)ccc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-6-10(4-5-12(8)14)18-13-11(7-17)9(2)15-16(13)3/h4-7H,1-3H3
InChIKeyHUOJVWLIPAVPED-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.30
Rot. Bonds3

About 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde

5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 28951562) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID28951562
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1cc(Oc2c(C=O)c(C)nn2C)ccc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-6-10(4-5-12(8)14)18-13-11(7-17)9(2)15-16(13)3/h4-7H,1-3H3
InChIKeyHUOJVWLIPAVPED-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.30
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-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde (CID 28951562) is 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1cc(Oc2c(C=O)c(C)nn2C)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is HUOJVWLIPAVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-6-10(4-5-12(8)14)18-13-11(7-17)9(2)15-16(13)3/h4-7H,1-3H3.
What are the key properties of 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 264.71 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 28951562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).