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

C13H13ClN2O2 — CID 19618621

IUPAC4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
SMILESCc1nn(COc2ccc(C=O)cc2)c(C)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-9-13(14)10(2)16(15-9)8-18-12-5-3-11(7-17)4-6-12/h3-7H,8H2,1-2H3
InChIKeyQSUOIXVXYSQPQZ-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.00
Rot. Bonds4

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

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde (PubChem CID 19618621) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
PubChem CID19618621
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
SMILESCc1nn(COc2ccc(C=O)cc2)c(C)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-9-13(14)10(2)16(15-9)8-18-12-5-3-11(7-17)4-6-12/h3-7H,8H2,1-2H3
InChIKeyQSUOIXVXYSQPQZ-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.00
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 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
The IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde (CID 19618621) is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde is Cc1nn(COc2ccc(C=O)cc2)c(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
The InChIKey is QSUOIXVXYSQPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-13(14)10(2)16(15-9)8-18-12-5-3-11(7-17)4-6-12/h3-7H,8H2,1-2H3.
What are the key properties of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde?
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde has a molecular weight of 264.71 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde is sourced from PubChem (CID 19618621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).