3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde

C13H13ClN2O2 — CID 81151684

IUPAC3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde
SMILESCc1nn(C)c(C)c1Oc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-13(9(2)16(3)15-8)18-12-5-4-10(7-17)6-11(12)14/h4-7H,1-3H3
InChIKeyZZGBHFDJNSJSAU-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.30
Rot. Bonds3

About 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde

3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde (PubChem CID 81151684) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde
PubChem CID81151684
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde
SMILESCc1nn(C)c(C)c1Oc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-13(9(2)16(3)15-8)18-12-5-4-10(7-17)6-11(12)14/h4-7H,1-3H3
InChIKeyZZGBHFDJNSJSAU-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 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde?
The IUPAC name of 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde (CID 81151684) is 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde?
The canonical SMILES for 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde is Cc1nn(C)c(C)c1Oc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde?
The InChIKey is ZZGBHFDJNSJSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-13(9(2)16(3)15-8)18-12-5-4-10(7-17)6-11(12)14/h4-7H,1-3H3.
What are the key properties of 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde?
3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde 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 3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde is sourced from PubChem (CID 81151684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).