3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde

C13H12Cl2N2O2 — CID 115619393

IUPAC3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
SMILESCc1nn(C)c(Cl)c1COc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H12Cl2N2O2/c1-8-10(13(15)17(2)16-8)7-19-12-4-3-9(6-18)5-11(12)14/h3-6H,7H2,1-2H3
InChIKeyCYOCJNTWKFMQIR-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.43
Rot. Bonds4

About 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde

3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde (PubChem CID 115619393) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
PubChem CID115619393
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
SMILESCc1nn(C)c(Cl)c1COc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H12Cl2N2O2/c1-8-10(13(15)17(2)16-8)7-19-12-4-3-9(6-18)5-11(12)14/h3-6H,7H2,1-2H3
InChIKeyCYOCJNTWKFMQIR-UHFFFAOYSA-N
XLogP3.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methoxybenzaldehyde
CID 115582254
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 115582251
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-5-methoxybenzaldehyde
CID 115582249
5-chloro-4-[(2,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazole
CID 54920811
3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde
CID 82865855
3-chloro-4-[(2-methyltetrazol-5-yl)methoxy]benzaldehyde
CID 107043154
3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde
CID 81151684
2-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]pyridine
CID 115634537
5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
CID 60796615
4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
CID 113470023
3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde
CID 62406949
3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 79267100

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde (CID 115619393) is 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde is Cc1nn(C)c(Cl)c1COc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde?
The InChIKey is CYOCJNTWKFMQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-8-10(13(15)17(2)16-8)7-19-12-4-3-9(6-18)5-11(12)14/h3-6H,7H2,1-2H3.
What are the key properties of 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde?
3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde has a molecular weight of 299.16 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 115619393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).