2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde

C13H13ClN2O2 — CID 114274082

IUPAC2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde
SMILESCCCOc1cnn(-c2cccc(Cl)c2C=O)c1
InChIInChI=1S/C13H13ClN2O2/c1-2-6-18-10-7-15-16(8-10)13-5-3-4-12(14)11(13)9-17/h3-5,7-9H,2,6H2,1H3
InChIKeyPXMMAAQZZKMNPJ-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.13
Rot. Bonds5

About 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde

2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde (PubChem CID 114274082) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde
PubChem CID114274082
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde
SMILESCCCOc1cnn(-c2cccc(Cl)c2C=O)c1
InChIInChI=1S/C13H13ClN2O2/c1-2-6-18-10-7-15-16(8-10)13-5-3-4-12(14)11(13)9-17/h3-5,7-9H,2,6H2,1H3
InChIKeyPXMMAAQZZKMNPJ-UHFFFAOYSA-N
XLogP3.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.13
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 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde (CID 114274082) is 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde is CCCOc1cnn(-c2cccc(Cl)c2C=O)c1.
What is the InChIKey of 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde?
The InChIKey is PXMMAAQZZKMNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-6-18-10-7-15-16(8-10)13-5-3-4-12(14)11(13)9-17/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde?
2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde has a molecular weight of 264.71 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde is sourced from PubChem (CID 114274082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).